20854162 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 63 64 65 66 16 9 9 9 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 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 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 21 21 22 23 23 23 24 25 26 26 27 27 28 29 29 30 30 31 31 32 32 33 33 33 34 35 36 36 37 22 28 38 38 38 17 25 10 13 15 14 17 50 19 23 25 11 14 39 12 40 41 13 42 43 44 45 46 47 16 48 49 51 52 53 18 20 21 20 22 54 24 55 24 27 56 57 58 26 28 29 30 31 32 36 61 34 59 35 60 37 62 34 35 38 63 64 37 65 66 1 1 1 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 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 10 7 11 14 39 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 63 64 65 66 9.734 11.6167 10.2272 11.8796 5.6778 10.6679 3.5863 5.1608 9.234 3.4708 2.4904 2 2.6773 4.2064 4.4578 4.4689 5.8965 6.851 8.6105 7.62 7.0827 8.833 8.8001 8.0804 10.234 10.8574 9.3634 10.6349 11.848 8.9295 10.3606 11.3875 10.4901 9.4929 10.9239 12.617 12.3852 11.0534 4.052 2.6754 1.9212 1.4944 1.5903 2.1798 2.9933 4.4914 3.7136 5.0696 4.6634 5.2965 3.849 4.4758 5.0889 7.489 6.6299 8.3562 8.2967 8.2254 8.3113 10.6296 11.9789 11.2425 9.2239 11.5422 13.2087 12.838 -2.505 4.7178 4.4549 3.3282 -0.2022 0.5866 -3.2275 -1.8553 -0.3144 -2.2342 -2.0372 -2.9087 -3.6444 -1.5569 -3.7179 -4.7178 -1.178 -1.4764 -1.0962 -0.7738 -2.4919 -2.0711 0.5866 -2.7913 -0.3144 -1.0962 1.4129 -2.0711 -0.7739 2.3138 1.3381 -2.7913 3.0653 3.1401 2.1644 -1.4764 -2.492 3.8916 -2.45 -1.4454 -1.7913 -2.5498 -3.374 -4.0143 -4.1778 -1.0062 -1.1806 -3.8187 -3.1329 -2.4603 -4.7247 -5.3378 -4.7109 -0.1678 -2.9154 1.0195 0.2247 -3.3941 2.3602 0.7795 -0.1679 -3.3941 3.6987 2.118 -1.2914 -2.9154 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 18 18 19 19 21 22 26 26 27 27 28 29 30 31 32 33 33 36 14 20 21 20 22 24 24 28 29 30 31 32 36 34 35 37 34 35 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 834 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31804000000000000000000000000001600000003060C0000580000000015000001F04100000000C28C1D81432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E5000004000040100A000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]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-[(1-ethyl-2-pyrrolidinyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxidanylidene-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-ethylpyrrolidin-2-yl)methyl]-6-keto-5-[4-(trifluoromethyl)benzyl]benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H28F3N3O2S/c1-2-34-15-5-6-22(34)17-33-27(36)20-11-14-26-24(16-20)35(28(37)23-7-3-4-8-25(23)38-26)18-19-9-12-21(13-10-19)29(30,31)32/h3-4,7-14,16,22H,2,5-6,15,17-18H2,1H3,(H,33,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YDBKIQPKQSPWBG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.18543280 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H28F3N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC=C(C=C5)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC=C(C=C5)C(F)(F)F 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 2021.05.07 539.18543280 38 1 0 1 0 0 0 0 1 -1