1.0 2016-09-30 23:01:53 UTC 2020-05-11 20:45:19 UTC BMDB0002873 BMDB02873 Deacetyldiltiazem Diltiazem Deacetyldiltiazem, (cis)-isomer Desacetyldiltiazem Deacetyldiltiazem hydrochloride, (cis-(+-))-isomer Deacetyldiltiazem hydrochloride, (cis)-isomer Deacetyldiltiazem hydrochloride, (trans)-isomer Deacetyldiltiazem C20H24N2O3S 372.481 372.150763334 (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one desacetyldiltiazem 42399-40-6 COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1 NZHUXMZTSSZXSB-MOPGFXCFSA-N belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms). Organic compounds Organoheterocyclic compounds Benzothiazepines Benzothiazepines Alkyl aryl ethers Alkylarylthioethers Amino acids and derivatives Anisoles Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Lactams Methoxybenzenes Organic oxides Organopnictogen compounds Phenoxy compounds Secondary alcohols Tertiary carboxylic acid amides Trialkylamines Alcohol Alkyl aryl ether Alkylarylthioether Amine Amino acid or derivatives Anisole Aromatic heteropolycyclic compound Aryl thioether Azacycle Benzenoid Benzothiazepine Carbonyl group Carboxamide group Carboxylic acid derivative Ether Hydrocarbon derivative Lactam Methoxybenzene Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol ether Phenoxy compound Secondary alcohol Tertiary aliphatic amine Tertiary amine Tertiary carboxylic acid amide Thioether Aromatic heteropolycyclic compounds Solid logp 2.31 ALOGPS logs -3.50 ALOGPS logp 2.29 ChemAxon pka_strongest_acidic 12.33 ChemAxon pka_strongest_basic 8.18 ChemAxon iupac (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one ChemAxon average_mass 372.481 ChemAxon mono_mass 372.150763334 ChemAxon smiles COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O ChemAxon formula C20H24N2O3S ChemAxon inchi InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1 ChemAxon inchikey NZHUXMZTSSZXSB-MOPGFXCFSA-N ChemAxon polar_surface_area 53.01 ChemAxon refractivity 105.21 ChemAxon polarizability 39.29 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 26609 Specdb::CMs 38487 Specdb::CMs 170631 Specdb::NmrOneD 1910 Specdb::NmrTwoD 1845 Specdb::MsMs 2149 Specdb::MsMs 2150 Specdb::MsMs 2151 Specdb::MsMs 324994 Specdb::MsMs 324995 Specdb::MsMs 324996 Specdb::MsMs 373543 Specdb::MsMs 373544 Specdb::MsMs 373545 Specdb::MsMs 2229090 Specdb::MsMs 2231412 Specdb::MsMs 2232807 Specdb::MsMs 2233743 Specdb::MsMs 2235184 Specdb::MsMs 2721726 Specdb::MsMs 2721727 Specdb::MsMs 2721728 Specdb::MsMs 2961021 Specdb::MsMs 2961022 Specdb::MsMs 2961023 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Platelet Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 82743 91638 FDB023076 2271