7405812 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 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 1 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 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 22 24 25 26 26 27 27 28 22 23 11 25 28 24 11 12 14 21 23 23 24 44 9 10 11 29 10 30 31 32 33 13 16 34 15 35 36 15 17 18 37 38 39 20 40 19 41 20 21 42 22 43 25 26 27 45 28 46 47 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 12 5 16 13 34 2 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 4.3907 9.1605 2.1045 2.9016 9.5176 5.8688 4.4839 10.8068 11.5511 11.7573 9.8283 10.1013 9.5176 8.5714 8.5714 11.1013 7.7054 7.7054 6.8394 6.8394 5.9734 5.0598 4.8907 3.4894 3.0827 3.5827 2.9136 2 10.7733 11.2235 12.1264 12.377 11.67 10.383 10.055 9.2666 11.1013 11.7213 11.1013 7.7054 7.7054 6.3024 4.9309 4.8484 4.1993 3.0424 1.4631 -0.2205 -4.0565 2.785 0.8545 -2.3617 0.4376 1.559 -3.5184 -4.1863 -3.2078 -3.3122 -1.557 -0.7522 -2.057 -1.057 -1.557 -2.557 -0.557 -1.057 -2.057 -0.557 -0.9637 0.6455 1.6636 2.5771 3.4431 4.1863 3.7795 -2.8993 -4.7126 -4.4175 -3.2283 -2.594 -2.1093 -0.443 -0.1853 -2.177 -1.557 -0.937 -3.177 0.063 -2.367 -1.5701 2.0606 3.5079 4.7927 4.0895 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 1 1 3 3 6 6 12 14 14 15 17 18 19 21 25 26 27 22 23 25 28 21 23 16 15 17 18 20 19 20 22 26 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 628 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000001800000162C4800030000000000000005801F000001E04100000000D2CE5DE06B3D593C81448AC03AD72F40282F8A9652A39098835FE6CD88E26B2E4BDBF873928ECC713D8E9A79897C20E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(2S)-1-(cyclopropanecarbonyl)-2-methyl-indolin-5-yl]thiazol-2-yl]furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(2S)-1-[cyclopropyl(oxo)methyl]-2-methyl-2,3-dihydroindol-5-yl]-2-thiazolyl]-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[(2<I>S</I>)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]furan-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]furan-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(2S)-1-cyclopropylcarbonyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(2S)-1-(cyclopropanecarbonyl)-2-methyl-indolin-5-yl]thiazol-2-yl]-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3O3S/c1-12-9-15-10-14(6-7-17(15)24(12)20(26)13-4-5-13)16-11-28-21(22-16)23-19(25)18-3-2-8-27-18/h2-3,6-8,10-13H,4-5,9H2,1H3,(H,22,23,25)/t12-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GQESTTMQNOCEBG-LBPRGKRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.11471265 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=C(N1C(=O)C3CC3)C=CC(=C2)C4=CSC(=N4)NC(=O)C5=CC=CO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1CC2=C(N1C(=O)C3CC3)C=CC(=C2)C4=CSC(=N4)NC(=O)C5=CC=CO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.11471265 28 1 1 0 0 0 0 0 1 -1