20885168 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 16 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 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 19 19 20 21 21 21 22 24 24 25 25 26 26 27 18 22 14 23 7 8 11 13 14 42 16 23 46 9 28 29 10 30 31 10 32 33 34 35 12 36 37 13 38 39 40 41 15 17 19 17 18 43 20 20 44 45 22 23 24 25 26 47 27 48 27 49 50 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 1 2 1 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 46 47 48 49 50 11.424 7.3679 12.358 3.4708 6.851 10.9241 2.4904 3.5863 2 2.6773 4.2064 5.1608 5.8965 7.5866 8.541 10.3006 9.3101 10.5231 8.7728 9.7705 12.5475 12.325 11.9241 13.5381 13.0776 14.3071 14.0753 2.6754 1.9212 3.7844 4.1913 1.4944 1.5903 2.1798 2.9933 4.4914 3.7136 4.8759 5.6536 6.1815 5.4037 6.9866 9.1791 8.32 9.9155 10.6551 13.669 12.9326 14.8988 14.5281 -0.7867 1.5161 2.3049 -0.8948 -0.137 1.404 -0.6977 -1.8881 -1.5692 -2.3049 -0.2174 -0.5159 0.1615 0.5404 0.2419 0.6221 0.9445 -0.3528 -0.7736 -1.073 0.6221 -0.3528 1.404 0.9444 -1.073 0.2419 -0.7736 -0.106 -0.4519 -2.4756 -1.7524 -1.2104 -2.0346 -2.6749 -2.8384 0.3332 0.1588 -1.0665 -0.8921 0.7121 0.5377 -0.742 1.5505 -1.1971 -1.6758 1.9626 1.5505 -1.6758 0.4269 -1.1971 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 18 19 21 21 22 24 25 26 17 19 17 18 20 20 22 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 538 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 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 00000371E07B3000400000000000000000000000000160000000306000000580000000014000001E04100000000C08C1D80430C183C00008880225525000820000250A1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-N-(3-pyrrolidin-1-ylpropyl)-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-[3-(1-pyrrolidinyl)propyl]-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>-(3-pyrrolidin-1-ylpropyl)-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-(3-pyrrolidin-1-ylpropyl)-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-(3-pyrrolidin-1-ylpropyl)-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-(3-pyrrolidinopropyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H23N3O2S/c25-20(22-10-5-13-24-11-3-4-12-24)15-8-9-19-17(14-15)23-21(26)16-6-1-2-7-18(16)27-19/h1-2,6-9,14H,3-5,10-13H2,(H,22,25)(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CIHKJZSZIIFXQU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.15109816 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H23N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)CCCNC(=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 C1CCN(C1)CCCNC(=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 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.15109816 27 0 0 0 0 0 0 0 1 -1