43955016 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 16 8 8 8 8 8 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 1 1 1 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 22 23 23 24 24 25 25 26 26 27 28 28 29 2 3 15 17 22 29 20 21 9 20 42 18 19 21 10 11 30 12 31 32 13 33 34 14 35 36 14 37 38 39 40 16 22 41 21 43 44 19 23 20 45 46 24 25 26 47 27 48 28 49 27 50 51 29 52 53 2 2 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 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 15 1 16 22 41 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 4.9488 5.5723 4.7263 2.3514 3.4827 3.3504 4.6608 4.9488 3.9277 2.9722 4.1502 2.2391 3.4172 2.4616 3.9739 3.54 5.7306 5.1713 5.7306 4.4382 3.9739 3.3504 6.6246 6.6246 3.6164 7.5306 7.5306 2.7818 2 3.7898 3.255 2.4779 4.4866 4.7216 1.9027 1.6678 3.1343 3.9114 1.8424 2.3845 4.1786 5.2532 3.0552 3.0552 5.5077 5.7426 6.6174 6.6174 4.1969 8.0664 8.0664 2.754 1.4023 2.5691 3.3509 3.544 3.0835 -1.0383 -0.2372 -2.308 0.3221 -2.9881 -2.6934 -3.963 -3.3735 -4.6432 -4.3485 2.3465 1.4456 1.9456 -0.6529 0.9456 -1.333 0.5446 3.1284 2.4802 0.4109 4.0923 1.9664 0.9248 4.6432 4.0197 -2.3837 -2.1416 -2.319 -4.4839 -3.7222 -2.8527 -3.6144 -5.195 -5.0176 -4.3794 -4.9637 2.9317 -2.4907 1.8321 1.059 -1.1737 -0.412 3.1002 -0.2091 4.3102 2.2784 0.6127 5.2626 4.1847 8 8 3 8 8 8 8 8 8 8 8 8 4 4 15 17 17 19 22 23 24 25 26 28 22 29 22 19 23 24 25 26 27 28 27 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 713 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 00000371E07B380040000000000000000000000000012000000030600000058000000001C000001E0410000000082CE5D006B0C583C0044A8800AD52D070C20800252A1008889D8E6CC80C6632E4B5BB963928E4D611E8E987BFC8208000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-2-[2-(2-furyl)-1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-2-[2-(2-furanyl)-1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-cyclohexyl-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1&lambda;<SUP>6</SUP>,5-benzothiazepin-5-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-2-[2-(furan-2-yl)-1,1,4-tris(oxidanylidene)-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-2-[2-(2-furyl)-1,1,4-triketo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H24N2O5S/c24-20(22-15-7-2-1-3-8-15)14-23-16-9-4-5-11-18(16)29(26,27)19(13-21(23)25)17-10-6-12-28-17/h4-6,9-12,15,19H,1-3,7-8,13-14H2,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NSNGIKVVJWZGEE-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 2021.05.07 416.14059304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H24N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)NC(=O)CN2C(=O)CC(S(=O)(=O)C3=CC=CC=C32)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)NC(=O)CN2C(=O)CC(S(=O)(=O)C3=CC=CC=C32)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.14059304 29 1 0 1 0 0 0 0 1 -1