56639537 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 67 16 8 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 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 1 1 2 3 4 4 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 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 21 21 22 22 23 23 24 25 25 27 28 28 29 30 30 31 31 32 32 33 34 26 28 18 27 34 67 34 9 11 13 14 18 50 24 27 61 10 14 35 12 36 37 12 38 39 40 41 15 42 43 44 45 16 46 47 17 48 49 19 51 52 20 21 53 54 22 23 55 56 57 24 58 25 59 26 26 60 29 29 30 31 32 62 33 63 33 64 65 66 1 1 2 2 1 1 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 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 9 6 10 14 35 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 67 8.2396 4.1834 9.1735 6.4547 4.7227 2.0919 3.6665 7.7396 1.9764 0.996 1.1829 0.5056 2.9634 2.712 2.9745 3.8461 3.8572 4.4021 4.7287 5.3566 4.7398 6.1256 5.5883 7.1161 6.586 7.3386 8.7396 9.1405 9.363 9.8931 10.3536 10.8908 11.1226 5.5887 2.5576 1.181 0.4268 0.6854 1.4989 0 0.0959 3.5752 3.169 2.997 2.2193 2.3628 2.769 4.4578 4.0516 3.8021 3.2454 3.6516 5.3404 4.9342 4.1198 4.7466 5.3597 5.9946 5.1355 6.731 7.4706 9.7481 10.4845 11.3436 11.7143 5.5887 6.9916 5.8134 8.1162 8.905 12.0481 12.0481 5.0908 6.463 8.004 6.0842 6.2812 4.674 5.4097 4.6005 6.7615 3.6006 3.1102 2.1103 7.1404 1.6199 6.8419 0.62 7.5445 5.8264 7.2222 5.5271 6.2472 8.004 6.2472 7.2222 5.527 7.5445 5.8264 6.8419 11.5481 5.8684 6.8729 6.5271 4.304 4.1405 5.7685 4.9444 4.4996 5.1854 7.3121 7.1378 3.7014 3.0156 3.0093 3.6951 5.8581 2.2111 1.5253 1.519 2.2048 0.6131 0 0.6268 8.1505 5.403 4.9242 8.5626 4.9242 8.1505 5.4029 7.0269 10.9281 11.7381 3 8 8 8 8 8 8 8 8 8 8 8 8 9 20 20 22 23 24 25 28 28 29 30 31 32 14 22 23 24 25 26 26 29 30 31 32 33 33 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 626 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800400000000000000000000000000160000000306000000580000000014000001E04100800000C28C1D80732C983C0020888022552D800820000250A1008889D0864C8087032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 formic acid;N-[(1-hexylpyrrolidin-2-yl)methyl]-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 formic acid;N-[(1-hexyl-2-pyrrolidinyl)methyl]-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 formic acid;<I>N</I>-[(1-hexylpyrrolidin-2-yl)methyl]-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 formic acid;N-[(1-hexylpyrrolidin-2-yl)methyl]-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-[(1-hexylpyrrolidin-2-yl)methyl]-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 formic acid;N-[(1-hexylpyrrolidin-2-yl)methyl]-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H31N3O2S.CH2O2/c1-2-3-4-7-14-28-15-8-9-19(28)17-26-24(29)18-12-13-23-21(16-18)27-25(30)20-10-5-6-11-22(20)31-23;2-1-3/h5-6,10-13,16,19H,2-4,7-9,14-15,17H2,1H3,(H,26,29)(H,27,30);1H,(H,2,3) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OOTLFCRZUPYARM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.21917772 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H33N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3.C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3.C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.21917772 34 1 0 1 0 0 0 0 2 -1