1458355 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 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 16 17 18 18 18 19 20 20 20 21 23 24 25 25 26 26 27 21 22 13 24 27 23 9 11 13 19 22 22 23 43 9 10 28 29 30 31 11 12 14 15 32 16 17 33 17 19 18 34 35 36 20 37 38 21 39 40 41 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 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 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 11.1175 5.9734 12.096 5.0598 4.8907 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 4.9309 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 -4.2245 -0.3125 -4.4307 -0.7192 0.8899 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 -1.3257 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 19 24 25 26 21 22 24 27 19 22 11 12 14 15 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 2021.05.07 561 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 00000371E07B3000400000000000000000000000000162C4800030000000000000005801F000001E04100000000C0CE5DE06B3D593C81448AC03AD72F40282F8A9652A39098835FE6CD88E26B2E4BDBF873928ECC713D8E9A79897C20E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-butanoylindolin-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-(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)-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)-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)-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)thiazol-2-yl]-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19N3O3S/c1-2-4-18(24)23-9-8-14-11-13(6-7-16(14)23)15-12-27-20(21-15)22-19(25)17-5-3-10-26-17/h3,5-7,10-12H,2,4,8-9H2,1H3,(H,21,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XFXIIFHYJYVUMB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 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 CCCC(=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 CCCC(=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