53348001 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 16 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 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 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 21 23 24 25 25 26 26 27 21 22 12 24 27 23 8 11 12 20 22 22 23 43 9 28 29 10 30 31 11 14 15 13 18 19 32 16 33 17 34 17 20 35 36 37 38 39 40 41 21 42 24 25 26 44 27 45 46 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 4.3907 9.1605 2.1045 2.9016 9.5176 5.8688 4.4839 10.1013 9.5176 8.5714 8.5714 9.8283 10.8068 7.7054 7.7054 6.8394 6.8394 11.1175 11.4747 5.9734 5.0598 4.8907 3.4894 3.0827 3.5827 2.9136 2 10.5621 10.5621 10.055 9.2666 10.6142 7.7054 7.7054 6.3024 10.5282 11.3101 11.7068 11.9361 11.8887 11.0132 4.9309 4.8484 4.1993 3.0424 1.4631 -0.0792 -3.9152 2.9263 0.9959 -2.2204 0.5789 1.7004 -1.4156 -0.6109 -0.9156 -1.9156 -3.1709 -3.3771 -0.4156 -2.4156 -0.9156 -1.9156 -4.3276 -2.6328 -0.4156 -0.8224 0.7868 1.8049 2.7184 3.5845 4.3276 3.9209 -1.8303 -1.0009 -0.3017 -0.044 -2.7878 0.2044 -3.0356 -2.2256 -4.5202 -4.9169 -4.135 -3.0468 -2.1713 -2.2187 -1.4288 2.202 3.6493 4.9341 4.2309 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 6 6 10 10 11 14 15 16 20 24 25 26 21 22 24 27 20 22 11 14 15 16 17 17 21 25 26 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 573 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 00000371E07B3000400000000000000000000000000162C4800030000000000000005801F000001E04100000000D0CE5DE06B3D593C81448AC03AD72F40282F8A9652A39098835FE6CD88E26B2E4BDBF873928ECC713D8E9A79897C20E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[1-(2-methylpropanoyl)indolin-5-yl]thiazol-2-yl]furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[1-(2-methyl-1-oxopropyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]furan-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]furan-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-isobutyrylindolin-5-yl)thiazol-2-yl]-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19N3O3S/c1-12(2)19(25)23-8-7-14-10-13(5-6-16(14)23)15-11-27-20(21-15)22-18(24)17-4-3-9-26-17/h3-6,9-12H,7-8H2,1-2H3,(H,21,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PXUUCXSHNMSCRV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.11471265 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H19N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.11471265 27 0 0 0 0 0 0 0 1 -1