4577044 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 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 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 10 11 11 12 13 13 14 14 15 15 16 17 18 19 19 19 20 22 22 23 23 24 24 25 17 20 12 21 6 12 37 16 21 41 7 8 26 9 27 28 10 29 30 11 31 32 11 33 34 35 36 13 14 15 16 38 18 39 17 18 40 20 21 22 23 24 42 25 43 25 44 45 1 1 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 1 2 1 1 1 1 2 2 1 1 1 1 2 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 9.4364 5.3802 10.3703 4.8633 8.9364 3.9088 3.6901 3.1732 2.7357 2.2188 2 5.599 6.5534 7.3224 6.7852 8.3129 8.5354 7.7828 10.5599 10.3373 9.9364 11.5504 11.0899 12.3194 12.0876 4.0445 4.3094 3.7696 2.8882 3.666 3.0206 2.2429 1.5994 2.1393 1.6656 1.4278 4.9989 7.1914 6.3323 7.9278 8.6674 11.6813 10.945 12.9111 12.5405 -1.4026 0.9002 1.689 -0.753 0.788 -0.4545 0.5213 -1.1318 0.8197 -0.8334 0.1424 -0.0756 -0.3741 0.3285 -1.3896 0.0062 -0.9688 -1.6889 0.0062 -0.9688 0.788 0.3285 -1.689 -0.3741 -1.3896 -1.0595 0.5498 1.1362 -1.6825 -1.5081 1.3703 1.196 -0.8619 -1.4483 0.6645 -0.0962 -1.3579 0.9345 -1.813 -2.2918 1.3466 0.9345 -2.2918 -0.1891 -1.8131 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 15 16 17 19 19 20 22 23 24 14 15 16 18 17 18 20 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 506 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003060C0000580000000014000001E04100000000C28C1D80430C182C00008880225525000820000250A1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-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 N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-cyclohexyl-6-oxo-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 N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N2O2S/c23-19(21-14-6-2-1-3-7-14)13-10-11-18-16(12-13)22-20(24)15-8-4-5-9-17(15)25-18/h4-5,8-12,14H,1-3,6-7H2,(H,21,23)(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WNPAGKHJTUMNAV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)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 C1CCC(CC1)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 2021.05.07 352.12454906 25 0 0 0 0 0 0 0 1 -1