53377424 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 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 6 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 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 23 24 24 24 26 28 28 29 29 30 21 22 15 23 27 25 10 12 15 19 22 22 25 44 27 30 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 25 26 26 27 28 45 29 46 30 47 48 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 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 2 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 5.196 9.9658 2.9155 3.707 10.323 6.6742 5.2893 2 10.323 10.9066 9.3768 9.3768 8.5108 8.5108 10.6337 7.6447 7.6447 11.6122 6.7787 11.9228 5.8652 5.696 3.888 3.7226 4.2948 4.3858 2.809 3.8271 3.0181 2.1045 10.8604 10.072 11.3675 11.3675 8.5108 8.5108 7.1078 12.226 11.6327 11.3335 12.1154 12.5121 5.7362 5.6537 5.0025 4.3935 3.0829 1.6029 -0.8662 -4.7022 2.1372 0.2088 -3.0074 -0.2081 0.9133 3.7134 -1.3979 -2.2027 -1.7026 -2.7027 -1.2026 -3.2027 -3.9579 -1.7026 -2.7027 -4.1641 -1.2026 -5.1146 -1.6094 -0.0002 1.9314 3.5323 1.0179 2.7919 3.1256 4.5269 5.1146 4.7079 -1.0887 -0.831 -2.6174 -1.7879 -0.5827 -3.8226 -3.0126 -4.0768 -3.5445 -5.3072 -5.704 -4.922 -2.2158 1.4149 2.8556 4.779 5.7312 5.0723 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 6 6 8 8 11 11 12 13 14 16 19 23 24 24 24 28 29 21 22 23 27 19 22 27 30 12 13 14 16 17 17 21 26 26 27 28 29 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 664 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000400000000000000000000000000162C480003C400000000000005801FE00001E04100000000C0CC5DE04BFD5D3C81448AC03B577740282F8A97D2A3909D835FE6CD88E26F2E4BDBF8F3928ECC713D8E9A7BCDFC28E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]furo[2,3-b]pyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-2-furo[2,3-b]pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]furo[2,3-b]pyridine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]furo[2,3-b]pyridine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]furo[2,3-b]pyridine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-propionylindolin-5-yl)thiazol-2-yl]furo[2,3-b]pyridine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H18N4O3S/c1-2-19(27)26-9-7-14-10-13(5-6-17(14)26)16-12-30-22(24-16)25-20(28)18-11-15-4-3-8-23-21(15)29-18/h3-6,8,10-12H,2,7,9H2,1H3,(H,24,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RXGMBNDLFZYAPA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.10996162 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H18N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.5 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=CC5=C(O4)N=CC=C5 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=CC5=C(O4)N=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.10996162 30 0 0 0 0 0 0 0 1 -1