60245650 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 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 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 24 24 25 26 27 27 28 28 29 23 25 19 21 22 26 29 8 10 12 22 23 44 23 24 9 13 30 11 31 32 11 14 15 16 33 34 35 36 37 17 38 18 39 19 20 18 40 41 22 21 42 43 25 26 45 27 28 46 29 47 48 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 8 5 9 13 30 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 7.9651 7.3701 4.8773 9.7302 4.6783 6.3788 7.9679 5.2619 4.6783 3.732 3.732 4.9889 6.2619 2.866 2.866 5.9674 2 2 6.3758 6.7094 7.5763 5.8772 7.3788 8.9185 8.9167 9.7285 10.679 11.2682 10.6818 5.5436 5.2156 4.4272 4.3751 4.9684 6.2619 6.8819 6.2619 2.866 2.866 1.4631 1.4631 6.6436 8.1423 6.0697 9.4177 10.8696 11.8882 10.8744 -0.7967 0.2298 -0.7451 -3.6905 2.1931 -1.6085 -2.4148 2.9979 3.8026 2.4979 3.4979 1.2426 2.9979 1.9979 3.9979 1.0364 2.4979 3.4979 0.1235 1.7068 1.2083 -0.7433 -1.6068 -2.1041 -1.1041 -2.6905 -2.3798 -3.1878 -3.9979 2.4456 4.1118 4.3695 1.1553 0.6229 2.3779 2.9979 3.6179 1.3779 4.6179 2.1879 3.8079 2.3233 1.4615 -2.146 -0.7388 -1.7898 -3.1868 -4.5872 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 7 7 8 10 10 11 14 15 16 16 17 20 24 26 27 28 23 25 19 21 26 29 23 24 13 11 14 15 17 18 19 20 18 21 25 27 28 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 594 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 00000371E07B3000400000000000000000000000000162C4890030000000000000005801FC00001E04100000000C2CE5DE06B3D593C81448AC03AD72F40682F8A9672A39098835FE6CD88E26BAE4BDBF873928EEC113D8E9A7BCDF831E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-furyl)thiazol-2-yl]-3-[(2-methylindolin-1-yl)methyl]furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-furanyl)-2-thiazolyl]-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-furyl)thiazol-2-yl]-3-[(2-methylindolin-1-yl)methyl]-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H19N3O3S/c1-14-11-15-5-2-3-6-18(15)25(14)12-16-8-10-28-20(16)21(26)24-22-23-17(13-29-22)19-7-4-9-27-19/h2-10,13-14H,11-12H2,1H3,(H,23,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CCWIXBIIUXYFHQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.11471265 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H19N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=CC=CC=C2N1CC3=C(OC=C3)C(=O)NC4=NC(=CS4)C5=CC=CO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=CC=CC=C2N1CC3=C(OC=C3)C(=O)NC4=NC(=CS4)C5=CC=CO5 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 2021.05.07 405.11471265 29 1 0 1 0 0 0 0 1 -1