53347952 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 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 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 18 19 20 20 20 21 23 24 25 25 26 26 27 28 29 29 29 21 22 15 23 27 29 10 12 15 19 22 22 23 43 24 27 10 11 30 31 32 33 12 13 14 16 34 17 35 18 17 19 36 20 37 38 21 39 40 41 42 24 25 26 44 28 45 28 46 47 48 49 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 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 6.1105 10.8803 4.6215 2.4067 11.2375 7.5887 6.2038 3.808 11.2375 11.8211 10.2913 10.2913 9.4252 9.4252 11.5481 8.5592 8.5592 12.5267 7.6932 12.8373 6.7796 6.6105 5.2092 4.8025 5.3903 4.9836 3.4013 3.989 2 11.7749 10.9865 12.282 12.282 9.4252 9.4252 8.0223 13.1405 12.5472 12.248 13.0299 13.4266 6.6507 6.5682 6.0069 5.348 3.7369 2.5664 1.7478 1.4336 -0.2927 -4.1287 0.7824 3.6276 -2.4338 0.3654 1.4869 2.6095 -0.8244 -1.6291 -1.1291 -2.1291 -0.6291 -2.6291 -3.3844 -1.1291 -2.1291 -3.5906 -0.6291 -4.5411 -1.0358 0.5733 1.5914 2.505 3.314 4.2275 3.523 4.332 4.5411 -0.5151 -0.2575 -2.0438 -1.2144 -0.0091 -3.2491 -2.4391 -3.5032 -2.9709 -4.7337 -5.1304 -4.3485 -1.6423 1.9885 3.2492 4.7291 4.8984 4.7933 5.1075 4.2889 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 11 11 12 13 14 16 19 24 25 26 27 21 22 19 22 24 27 12 13 14 16 17 17 21 25 26 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 607 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07BB000400000000000000000000000000162C000003C400000000000005801F000001E04100000000C08C5DE06B3D593C81408AC032572740082F8A9672A39099835BE6CD88C66F2E4BDBB9431286CC713C8E9A798D8C10E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]pyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-2-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-<I>N</I>-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-N-[4-(1-propionylindolin-5-yl)thiazol-2-yl]picolinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20N4O3S/c1-3-19(26)25-10-9-14-11-13(7-8-17(14)25)16-12-29-21(23-16)24-20(27)15-5-4-6-18(22-15)28-2/h4-8,11-12H,3,9-10H2,1-2H3,(H,23,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YBMRVGRDMZQSHO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.12561169 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=NC(=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=NC(=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.12561169 29 0 0 0 0 0 0 0 1 -1