20885127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 20 21 23 23 24 24 25 26 26 27 27 28 28 29 15 21 11 22 6 11 35 13 22 44 7 9 30 8 31 32 10 33 34 36 37 38 16 17 12 14 18 14 15 39 19 23 40 24 41 19 42 43 21 22 26 27 25 45 25 46 47 28 48 29 49 29 50 51 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 6 4 7 9 30 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 11.6434 7.5872 12.5773 7.0703 11.1434 6.1159 5.3802 4.4258 5.8971 3.6901 7.806 8.7604 10.5199 9.5294 10.7424 3.9088 2.7357 8.9922 9.9899 12.7669 12.5444 12.1434 3.1732 2 2.2188 13.7574 13.2969 14.5264 14.2946 6.572 5.0952 5.873 4.7108 3.933 7.2059 6.5021 5.7615 5.2921 9.3985 4.5006 2.6 8.5393 10.1348 10.8744 3.3088 1.4083 1.7626 13.8884 13.152 15.1182 14.7475 -0.6652 1.6376 2.4264 -0.0155 1.5254 0.2829 -0.3944 -0.096 1.2587 -0.7733 0.6618 0.3634 0.7436 1.066 -0.2313 -1.7491 -0.4748 -0.6521 -0.9515 0.7436 -0.2313 1.5254 -2.4264 -1.1522 -2.128 1.0659 -0.9515 0.3633 -0.6522 0.7029 -0.945 -0.7707 0.4547 0.2803 -0.6205 1.3944 1.8637 1.1231 1.672 -1.9341 0.1301 -1.0756 -1.5543 2.084 -3.0314 -0.9671 -2.5479 1.6719 -1.5543 0.5484 -1.0756 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 10 10 12 12 13 13 15 16 17 18 20 20 21 23 24 26 27 28 9 16 17 14 18 14 15 19 23 24 19 21 26 27 25 25 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 577 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003060C0000580000000015000001E04100000000C28C1D80432C182C00008880225525000820000250A1008889D0864C8082032E09591842108609600E8C9871C88808E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-methyl-3-phenyl-propyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-N-(4-phenylbutan-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-<I>N</I>-(4-phenylbutan-2-yl)-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-N-(4-phenylbutan-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxidanylidene-N-(4-phenylbutan-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-keto-N-(1-methyl-3-phenyl-propyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H22N2O2S/c1-16(11-12-17-7-3-2-4-8-17)25-23(27)18-13-14-22-20(15-18)26-24(28)19-9-5-6-10-21(19)29-22/h2-10,13-16H,11-12H2,1H3,(H,25,27)(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PQIQKHUCSYBIMI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.14019912 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H22N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC1=CC=CC=C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC1=CC=CC=C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.14019912 29 1 0 1 0 0 0 0 1 -1