57383415 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 54 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 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 1 1 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 22 23 25 25 25 26 26 27 27 28 28 29 3 18 20 15 24 8 9 13 14 15 44 16 24 25 10 30 31 11 32 33 12 34 35 12 36 37 38 39 14 40 41 42 43 17 18 19 19 21 23 45 22 26 23 46 24 27 47 48 49 50 28 51 29 52 29 53 54 2 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 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 3 18 20 -1 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 52 53 54 11.1265 7.0703 11.1265 12.0604 3.9088 6.5534 10.6265 3.6901 3.1732 2.7357 2.2188 2 4.8633 5.599 7.2891 10.003 8.2435 10.2255 9.0125 12.0274 8.4753 12.25 9.473 11.6265 10.1926 12.78 13.2405 13.7777 14.0095 4.3094 3.7696 2.8882 3.666 3.0206 2.2429 1.5994 2.1393 1.6656 1.4278 4.5783 5.356 5.8839 5.1062 6.689 8.8815 8.0224 9.6179 10.7512 9.9236 9.634 12.635 13.3715 14.2306 14.6012 -1.0458 1.257 -2.0458 2.0458 -0.4766 -0.3961 1.1448 0.4992 -1.1539 0.7977 -0.8555 0.1203 -0.775 -0.0977 0.2812 0.363 -0.0172 -0.6119 0.6854 -0.6119 -1.0327 0.363 -1.3321 1.1448 2.0458 -1.3321 0.6853 -1.0328 -0.0173 0.5277 1.1141 -1.7045 -1.5302 1.3483 1.1739 -0.884 -1.4703 0.6424 -0.1183 -1.3256 -1.1513 0.453 0.2786 -1.0011 1.2914 -1.4562 -1.9349 2.3148 2.6044 1.7768 -1.9349 1.2913 -1.4562 0.1678 3 8 8 8 8 8 8 8 8 8 8 8 8 1 16 16 17 17 18 20 20 21 22 26 27 28 20 18 19 19 21 23 22 26 23 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 637 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07B30004000000000000000000000000000000000003C6080000580000000014000001E04100000000C08C1D80432C183C0000A880225525040C20000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-6,11-dioxo-N-[2-(1-piperidyl)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-6,11-dioxo-N-[2-(1-piperidinyl)ethyl]-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-6,11-dioxo-<I>N</I>-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-6,11-bis(oxidanylidene)-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,11-diketo-5-methyl-N-(2-piperidinoethyl)benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25N3O3S/c1-24-18-15-16(21(26)23-11-14-25-12-5-2-6-13-25)9-10-20(18)29(28)19-8-4-3-7-17(19)22(24)27/h3-4,7-10,15H,2,5-6,11-14H2,1H3,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZRMUKMPLFVQJES-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.16166284 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H25N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=CC(=C2)C(=O)NCCN3CCCCC3)S(=O)C4=CC=CC=C4C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=CC(=C2)C(=O)NCCN3CCCCC3)S(=O)C4=CC=CC=C4C1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.16166284 29 1 0 1 0 0 0 0 1 -1