4529975 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 55 56 57 58 59 60 61 62 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 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 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 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 20 21 22 23 23 23 24 25 25 26 27 27 27 28 28 29 29 30 30 31 21 26 16 24 7 8 12 15 16 50 18 23 24 9 13 32 10 14 33 11 34 35 11 36 37 38 39 15 40 41 42 43 44 45 46 47 48 49 17 19 20 19 21 51 22 52 22 53 27 54 55 25 26 28 29 56 57 58 30 59 31 60 31 61 62 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 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 7 4 9 13 32 3 1 8 4 10 14 33 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 55 56 57 58 59 60 61 62 11.1265 7.0703 12.0604 3.9088 6.5534 10.6265 3.6901 3.1732 2.7357 2.2188 2 4.8633 4.4258 3.3919 5.599 7.2891 8.2435 10.003 9.0125 8.4753 10.2255 9.473 10.1926 11.6265 12.25 12.0274 10.7559 13.2405 12.78 14.0095 13.7777 4.2819 3.7649 3.0206 2.2429 1.5994 2.1393 1.6656 1.4278 4.5783 5.356 4.8457 4.8819 4.0058 2.787 3.5276 3.9969 5.8839 5.1062 6.689 8.8815 8.0224 9.6179 9.7488 9.6892 11.2682 11.1052 10.2437 13.3715 12.635 14.6012 14.2306 -1.417 0.8858 1.6746 -0.8477 -0.7673 0.7737 0.128 -1.5251 0.4265 -1.2266 -0.2509 -1.1462 0.8054 -2.5009 -0.4689 -0.09 -0.3884 -0.0082 0.3142 -1.4039 -0.9831 -1.7033 1.6746 0.7736 -0.0082 -0.9831 2.5009 0.3141 -1.7033 -0.3884 -1.404 -0.057 -1.7101 0.9771 0.8027 -1.2552 -1.8415 0.2713 -0.4895 -1.6968 -1.5224 0.3493 1.2253 1.2615 -2.6365 -3.1059 -2.3652 0.0818 -0.0926 -1.3723 0.9202 -1.8274 -2.3061 2.1075 1.3127 2.1516 3.0131 2.8501 0.9202 -2.3061 -0.2034 -1.8274 3 3 8 8 8 8 8 8 8 8 8 8 8 8 7 8 17 17 18 18 20 21 25 25 26 28 29 30 13 14 19 20 19 21 22 22 26 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 634 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C6080000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,6-dimethyl-1-piperidyl)ethyl]-5-ethyl-6-oxo-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-[2-(2,6-dimethyl-1-piperidinyl)ethyl]-5-ethyl-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,6-dimethylpiperidino)ethyl]-5-ethyl-6-keto-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H31N3O2S/c1-4-27-21-16-19(24(29)26-14-15-28-17(2)8-7-9-18(28)3)12-13-23(21)31-22-11-6-5-10-20(22)25(27)30/h5-6,10-13,16-18H,4,7-9,14-15H2,1-3H3,(H,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DBPBZDHOTGPABU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.21369841 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H31N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=CC(=C2)C(=O)NCCN3C(CCCC3C)C)SC4=CC=CC=C4C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=CC(=C2)C(=O)NCCN3C(CCCC3C)C)SC4=CC=CC=C4C1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.21369841 31 2 0 2 0 0 0 0 1 -1