3226507 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 54 55 56 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 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 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 19 19 19 20 21 21 21 22 24 25 25 26 26 27 27 28 29 29 30 31 31 31 22 23 13 24 28 31 8 11 13 20 23 23 24 49 9 12 32 10 33 34 11 14 15 35 36 37 17 16 38 18 39 18 20 19 40 41 42 21 43 44 22 45 46 47 48 25 26 27 28 50 29 51 30 30 52 53 54 55 56 1 1 2 2 1 1 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 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 8 5 9 12 32 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 54 55 56 4.7092 9.479 3.2202 4.1701 9.8362 6.1874 4.8025 10.4198 9.8362 8.89 8.89 11.4198 10.1469 8.024 8.024 7.158 11.1254 7.158 11.4361 6.2919 12.4146 5.3784 5.2092 3.808 3.4013 3.989 2.4067 3.5823 2 2.5878 3.7634 10.7015 10.3736 9.5852 11.4198 12.0398 11.4198 8.024 8.024 11.7392 11.146 6.621 10.8222 11.4155 12.2867 13.0212 12.5424 5.2495 5.1669 4.6056 2.0423 1.3834 2.3356 4.3298 3.5112 3.197 -0.8941 -4.73 0.181 4.4352 -3.0352 -0.236 0.8855 -2.2305 -1.4258 -1.7305 -2.7305 -2.2305 -3.9857 -1.2305 -3.2305 -1.7305 -4.192 -2.7305 -5.1425 -1.2305 -5.3487 -1.6372 -0.0281 0.99 1.9036 2.7126 2.0081 3.6261 2.9216 3.7307 5.3487 -2.7828 -1.1165 -0.8588 -2.8505 -2.2305 -1.6105 -0.6105 -3.8505 -4.1046 -3.5723 -3.0405 -5.2298 -5.7621 -5.9554 -5.4765 -4.742 -2.2437 1.3871 2.6478 1.5065 2.9864 4.2971 5.6009 5.9151 5.0965 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 10 10 11 14 15 16 20 25 25 26 27 28 29 22 23 20 23 12 11 14 15 16 18 18 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 648 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000162C0000030600000000000005801D000001E04100000000C2CC5DE06B3D793C81408AC032572740082F8A9652A390988353E6CD88C26B2E4BD9B8431286CC713C8E9A7BAC8D08E08000300000200001000060000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-butanoyl-2-methyl-indolin-5-yl)thiazol-2-yl]-3-methoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methoxy-N-[4-[2-methyl-1-(1-oxobutyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-methoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-methoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-methoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-butyryl-2-methyl-indolin-5-yl)thiazol-2-yl]-3-methoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25N3O3S/c1-4-6-22(28)27-15(2)11-18-12-16(9-10-21(18)27)20-14-31-24(25-20)26-23(29)17-7-5-8-19(13-17)30-3/h5,7-10,12-15H,4,6,11H2,1-3H3,(H,25,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XEPQTDMCTAEZJX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.16166284 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)N1C(CC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)N1C(CC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.16166284 31 1 0 1 0 0 0 0 1 -1