3654037 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 52 53 16 8 8 8 7 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 1 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 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 16 17 18 18 19 20 21 22 22 22 23 23 24 25 25 26 26 27 27 28 28 29 30 30 19 24 13 14 21 11 12 14 13 41 42 17 21 22 9 10 13 31 11 32 33 12 34 35 36 37 38 39 15 16 18 17 40 19 20 43 20 44 23 27 45 46 24 25 26 28 47 29 48 30 49 29 50 51 52 53 1 1 2 2 2 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 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 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 52 53 10.1907 3.6293 6.1345 11.1246 5.6176 2.4561 9.6907 4.1462 3.9275 5.1006 4.6631 5.8363 3.4105 6.3532 7.3077 8.0767 9.0672 7.5394 9.2897 8.5371 10.6907 9.2568 11.3142 11.0916 12.3047 11.8442 9.8201 13.0737 12.8419 9.3862 3.5545 3.5931 3.3552 4.8157 5.5934 4.9481 4.1704 6.1707 6.4086 7.9457 2 2.3205 7.0866 8.6821 8.813 8.7534 12.4356 11.6992 10.4384 13.6654 13.2947 9.7355 8.768 -1.2304 -3.5885 1.0724 1.8612 -0.5807 -2.3142 0.9603 -1.9353 -0.9596 -2.2338 -0.2822 -1.5564 -2.6127 0.0967 -0.2018 0.5008 0.1785 -1.2173 -0.7965 -1.5166 0.9603 1.8612 0.1784 -0.7965 0.5008 -1.5167 2.6875 -0.2018 -1.2173 3.5885 -1.7503 -0.4375 -1.1982 -2.7844 -2.6101 0.2684 0.094 -2.0786 -1.3178 1.1068 -2.7342 -1.7092 -1.6408 -2.1195 2.2942 1.4993 1.1068 -2.1195 2.6412 -0.0168 -1.6408 4.1007 3.6348 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 19 23 23 24 25 26 28 16 18 17 19 20 20 24 25 26 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 691 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C6080000580000000014000001E04100000000D08C1D80430C183400008880225525000820000250A1008881D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(5-allyl-6-oxo-benzo[b][1,4]benzothiazepine-3-carbonyl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[oxo-(6-oxo-5-prop-2-enyl-3-benzo[b][1,4]benzothiazepinyl)methyl]-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carbonyl)piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carbonyl)piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(6-oxidanylidene-5-prop-2-enyl-benzo[b][1,4]benzothiazepin-3-yl)carbonylpiperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(5-allyl-6-keto-benzo[b][1,4]benzothiazepine-3-carbonyl)isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H23N3O3S/c1-2-11-26-18-14-16(22(28)25-12-9-15(10-13-25)21(24)27)7-8-20(18)30-19-6-4-3-5-17(19)23(26)29/h2-8,14-15H,1,9-13H2,(H2,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QHZBHSHFNBKRNO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.14601278 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H23N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN1C2=C(C=CC(=C2)C(=O)N3CCC(CC3)C(=O)N)SC4=CC=CC=C4C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN1C2=C(C=CC(=C2)C(=O)N3CCC(CC3)C(=O)N)SC4=CC=CC=C4C1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.14601278 30 0 0 0 0 0 0 0 1 -1