3226574 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 12 14 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 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 21 23 23 24 49 9 32 33 10 34 35 11 14 15 13 16 19 36 17 37 18 38 20 39 40 18 21 41 42 43 44 45 46 47 22 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 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 12 13 16 19 36 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 11.1254 10.1469 8.024 8.024 11.4361 7.158 7.158 11.7932 12.4146 6.2919 5.3784 5.2092 3.808 3.4013 3.989 2.4067 3.5823 2 2.5878 3.7634 10.8807 10.8807 10.3736 9.5852 10.9328 8.024 8.024 10.8222 11.4155 6.621 12.2547 12.2073 11.3318 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 -4.192 -3.9857 -1.2305 -3.2305 -5.1425 -1.7305 -2.7305 -3.4476 -5.3487 -1.2305 -1.6372 -0.0281 0.99 1.9036 2.7126 2.0081 3.6261 2.9216 3.7307 5.3487 -2.6452 -1.8158 -1.1165 -0.8588 -3.6026 -0.6105 -3.8505 -5.2298 -5.7621 -3.0405 -3.8617 -2.9862 -3.0336 -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 8 8 8 3 8 8 8 8 8 8 8 8 8 8 1 1 6 6 10 10 11 12 14 15 17 21 25 25 26 27 28 29 22 23 21 23 11 14 15 19 17 18 18 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 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 00000371E07B3000400000000000000000000000000162C0000030600000000000005801D000001E04100000000D0CC5DE06B3D793C81408AC032572740082F8A9652A390988353E6CD88C26B2E4BD9B8431286CC713C8E9A7BAC8D08E08000300000200001000060000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methoxy-N-[4-[1-(2-methylbutanoyl)indolin-5-yl]thiazol-2-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methoxy-N-[4-[1-(2-methyl-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 3-methoxy-<I>N</I>-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methoxy-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methoxy-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methoxy-N-[4-[1-(2-methylbutanoyl)indolin-5-yl]thiazol-2-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25N3O3S/c1-4-15(2)23(29)27-11-10-17-12-16(8-9-21(17)27)20-14-31-24(25-20)26-22(28)18-6-5-7-19(13-18)30-3/h5-9,12-15H,4,10-11H2,1-3H3,(H,25,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NOGHOYIGDORKCB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 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 CCC(C)C(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC 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