51409434 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 16 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 13 14 15 15 16 16 18 18 19 19 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 8 12 29 14 23 11 17 10 11 13 17 21 40 9 14 30 11 31 32 12 15 16 17 33 34 18 19 35 20 36 22 37 20 38 39 24 41 42 23 43 44 25 26 27 45 28 46 29 47 29 48 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 8 1 9 14 30 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 4.9488 4.8178 2.3514 3.3504 3.4827 4.9488 4.6608 3.9739 3.54 5.7306 3.9739 5.7306 5.1713 3.3504 6.6246 6.6246 4.4382 3.6164 7.5306 7.5306 3.9277 2.7818 2 4.1502 5.1058 3.4172 5.3283 3.6397 4.5953 3.1292 3.0552 3.0552 5.7426 5.5077 6.6174 6.6174 4.1969 8.0664 8.0664 5.2532 3.3564 3.5914 2.754 1.4023 5.5603 2.8247 5.9208 3.1852 -3.6914 5.7655 -4.2058 -0.8851 -0.084 -1.4444 1.1857 -3.4688 -2.5679 -2.0679 -1.6669 -3.0679 -0.4695 -4.2507 -1.5332 -3.6025 0.2107 -5.2146 -2.0471 -3.0887 1.8658 -5.7655 -5.142 2.8408 3.1355 3.5209 4.1104 4.4958 4.7906 -3.3737 -2.1813 -2.9544 -0.7103 0.0514 -0.9133 -4.2225 -5.4325 -1.735 -3.4008 1.3684 2.1066 1.345 -6.3849 -5.307 2.7138 3.3382 4.2932 4.9176 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 10 10 12 14 15 16 18 19 22 24 24 25 26 27 28 14 23 30 12 15 16 18 19 20 22 20 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 584 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B310040000000000000000000000000012000000030600000058000000001D000001F04100000000C0CE5D80EB0C583C004488802AD52D000820800252A1008889D8E6CC80C6632E4B5BB963928E4D611E8E987BFC8208E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-fluorophenyl)methyl]-2-[(2S)-2-(2-furyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-fluorophenyl)methyl]-2-[(2S)-2-(2-furanyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(4-fluorophenyl)methyl]-2-[(2<I>S</I>)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-fluorophenyl)methyl]-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-fluorophenyl)methyl]-2-[(2S)-2-(furan-2-yl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-fluorobenzyl)-2-[(2S)-2-(2-furyl)-4-keto-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H19FN2O3S/c23-16-9-7-15(8-10-16)13-24-21(26)14-25-17-4-1-2-6-19(17)29-20(12-22(25)27)18-5-3-11-28-18/h1-11,20H,12-14H2,(H,24,26)/t20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CDXZQTVMGLGNRP-FQEVSTJZSA-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 2021.05.07 410.11004181 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H19FN2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(SC2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=C(C=C3)F)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@H](SC2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=C(C=C3)F)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.11004181 29 1 1 0 0 0 0 0 1 -1