53347984 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 16 9 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 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 5 5 6 6 6 7 7 8 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 24 25 25 26 26 27 28 28 30 30 30 21 22 29 15 23 27 30 10 12 15 19 22 22 23 44 10 11 31 32 33 34 12 13 14 16 35 17 36 18 17 19 37 20 38 39 21 40 41 42 43 24 25 26 27 45 28 46 29 29 47 48 49 50 1 1 1 2 2 1 1 1 1 1 1 2 1 1 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 2 1 1 1 2 1 2 1 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 50 6.2916 3.7634 11.0614 4.8025 2.5878 11.4185 7.7697 6.3848 11.4185 12.0021 10.4723 10.4723 9.6063 9.6063 11.7292 8.7403 8.7403 12.7077 7.8742 13.0184 6.9607 6.7916 5.3903 4.9836 3.989 5.5714 3.5823 5.1646 4.1701 2 11.9559 11.1675 12.463 12.463 9.6063 9.6063 8.2033 13.3215 12.7283 12.429 13.211 13.6077 6.8318 6.7492 3.6246 6.188 5.529 1.4984 1.6356 2.5016 -0.6449 4.8933 -4.4809 0.4301 3.2753 -2.7861 0.0132 1.1346 -1.1766 -1.9814 -1.4814 -2.4814 -0.9813 -2.9814 -3.7366 -1.4814 -2.4814 -3.9428 -0.9813 -4.8933 -1.3881 0.2211 1.2392 2.1527 2.2572 2.9617 3.1708 3.8753 3.9798 2.4663 -0.8674 -0.6097 -2.3961 -1.5666 -0.3613 -3.6014 -2.7914 -3.8555 -3.3232 -5.086 -5.4827 -4.7007 -1.9945 1.6362 1.7556 2.8969 4.3769 2.8307 1.9647 2.1019 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 11 11 12 13 14 16 19 24 24 25 26 27 28 21 22 19 22 12 13 14 16 17 17 21 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 639 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 00000371E07B3100400000000000000000000000000162C0000030600000000000005801D000001F04100000000C0CC5DE0EB3D793C81408AC032572740082F8A9652A390988353E6CD88C26B2E4BD9B8431286CC713C8E9A7BAC8D08E08000300000200001000060000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-fluoro-3-methoxy-N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-fluoro-3-methoxy-N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-fluoro-3-methoxy-<I>N</I>-[4-(1-propanoyl-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 4-fluoro-3-methoxy-N-[4-(1-propanoyl-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 4-fluoranyl-3-methoxy-N-[4-(1-propanoyl-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 4-fluoro-3-methoxy-N-[4-(1-propionylindolin-5-yl)thiazol-2-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20FN3O3S/c1-3-20(27)26-9-8-14-10-13(5-7-18(14)26)17-12-30-22(24-17)25-21(28)15-4-6-16(23)19(11-15)29-2/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LRYCBIYINTYLJG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.12094084 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20FN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 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=CC(=C(C=C4)F)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=CC(=C(C=C4)F)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 2021.05.07 425.12094084 30 0 0 0 0 0 0 0 1 -1