1458357 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 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 6 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 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 16 17 18 19 19 19 20 21 21 21 23 23 23 24 25 26 26 27 27 28 20 22 13 25 28 24 9 11 13 18 22 22 24 46 9 10 29 30 31 32 11 12 14 15 33 16 17 34 17 18 19 35 36 37 20 21 38 39 23 40 41 42 43 44 45 25 26 27 47 28 48 49 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 47 48 49 4.3907 9.1605 2.1045 2.9016 9.5176 5.8688 4.4839 9.5176 10.1013 8.5714 8.5714 7.7054 9.8283 7.7054 6.8394 10.8068 6.8394 5.9734 11.1175 5.0598 12.096 4.8907 4.8519 3.4894 3.0827 3.5827 2.9136 2 10.055 9.2666 10.5621 10.5621 7.7054 7.7054 11.4206 10.8274 6.3024 10.5037 11.0969 11.9681 12.7027 12.2238 4.2454 4.723 5.4583 4.8484 4.1993 3.0424 1.4631 0.0239 -3.8121 3.0295 1.099 -2.1172 0.682 1.8035 -0.5078 -1.3125 -0.8125 -1.8125 -0.3125 -3.0678 -2.3125 -0.8125 -3.274 -1.8125 -0.3125 -4.2245 -0.7192 -4.4307 0.8899 -1.6974 1.908 2.8215 3.6876 4.4307 4.024 -0.1985 0.0591 -1.7272 -0.8978 0.3075 -2.9325 -3.1866 -2.6543 -2.1225 -4.3118 -4.8442 -5.0374 -4.5586 -3.824 -1.5685 -2.3038 -1.8263 2.3051 3.7524 5.0372 4.334 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 12 14 15 18 25 26 27 20 22 25 28 18 22 11 12 14 15 17 17 20 26 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 589 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 00000371E07B3000400000000000000000000000000162C4800030000000000000005801F000001E04100000000C0CE1DE0633D593C81448AC03AD72F40282F8A9652A39099835EE6CD88E26B2E4BDBF873928ECC713D8E9A79897C20E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-butanoylindolin-5-yl)-5-methyl-thiazol-2-yl]furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-methyl-4-[1-(1-oxobutyl)-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-butanoyl-2,3-dihydroindol-5-yl)-5-methyl-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-butanoyl-2,3-dihydroindol-5-yl)-5-methyl-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-butanoyl-2,3-dihydroindol-5-yl)-5-methyl-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-butyrylindolin-5-yl)-5-methyl-thiazol-2-yl]-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N3O3S/c1-3-5-18(25)24-10-9-14-12-15(7-8-16(14)24)19-13(2)28-21(22-19)23-20(26)17-6-4-11-27-17/h4,6-8,11-12H,3,5,9-10H2,1-2H3,(H,22,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ITDZGPHTLKWXRW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)N1CCC2=C1C=CC(=C2)C3=C(SC(=N3)NC(=O)C4=CC=CO4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)N1CCC2=C1C=CC(=C2)C3=C(SC(=N3)NC(=O)C4=CC=CO4)C 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 2021.05.07 395.13036271 28 0 0 0 0 0 0 0 1 -1