53393841 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 51 52 53 54 55 56 57 58 59 60 16 8 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 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 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 20 20 21 22 22 22 23 25 26 26 27 27 28 28 29 30 31 32 32 32 33 33 33 23 24 17 25 29 32 30 33 10 12 17 21 24 24 25 51 10 11 13 14 34 35 12 15 16 36 37 38 39 40 41 18 42 19 43 20 19 21 44 22 45 46 23 47 48 49 50 26 27 28 30 52 29 53 31 31 54 55 56 57 58 59 60 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 1 2 1 1 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 51 52 53 54 55 56 57 58 59 60 6.1105 10.8803 4.6215 5.5714 2.4067 11.2375 7.5887 6.2038 11.2375 11.8211 10.2913 10.2913 12.0475 10.9301 9.4252 9.4252 11.5481 8.5592 8.5592 12.5267 7.6932 12.8373 6.7796 6.6105 5.2092 4.8025 3.808 5.3903 4.9836 3.4013 3.989 5.1646 2 12.282 12.282 12.4111 12.5497 11.684 11.5201 10.7395 10.3401 9.4252 9.4252 8.0223 13.1405 12.5472 12.248 13.0299 13.4266 6.6507 6.5682 3.4436 6.0069 3.7369 5.731 4.9124 4.5982 2.5664 1.7478 1.4336 -0.9972 -4.8332 0.0779 4.332 2.9231 -3.1383 -0.3391 0.7824 -1.5289 -2.3336 -1.8336 -2.8336 -0.9425 -0.5773 -1.3336 -3.3336 -4.0888 -1.8336 -2.8336 -4.2951 -1.3336 -5.2456 -1.7403 -0.1312 0.8869 1.8005 1.905 2.6095 3.523 2.8185 3.6276 5.2456 3.8366 -2.7483 -1.9189 -1.4447 -0.5789 -0.4403 -0.3867 0.0127 -0.7678 -0.7136 -3.9536 -3.1436 -4.2077 -3.6754 -5.4382 -5.8349 -5.053 -2.3468 1.284 1.4034 2.5447 4.194 5.4978 5.812 4.9934 4.0888 4.403 3.5844 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 11 11 12 15 16 18 21 26 26 27 28 29 30 23 24 21 24 12 15 16 18 19 19 23 27 28 30 29 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 708 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000162C0000030600000000000005801D000001E04100000000E0CC5DE06B3D793C81408AC032572740082F8A9652A390988353E6CD88C27B2E4BD9B8431286DC717C8E9A7BAE8DC8F88000308000200001000061000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(3,3-dimethyl-1-propanoyl-indolin-5-yl)thiazol-2-yl]-3,5-dimethoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[3,3-dimethyl-1-(1-oxopropyl)-2H-indol-5-yl]-2-thiazolyl]-3,5-dimethoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(3,3-dimethyl-1-propanoyl-2<I>H</I>-indol-5-yl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(3,3-dimethyl-1-propanoyl-2H-indol-5-yl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(3,3-dimethyl-1-propanoyl-2H-indol-5-yl)-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(3,3-dimethyl-1-propionyl-indolin-5-yl)thiazol-2-yl]-3,5-dimethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H27N3O4S/c1-6-22(29)28-14-25(2,3)19-11-15(7-8-21(19)28)20-13-33-24(26-20)27-23(30)16-9-17(31-4)12-18(10-16)32-5/h7-13H,6,14H2,1-5H3,(H,26,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YVPBCABOSDTXPD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.17222752 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H27N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CC(C2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CC(C2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.17222752 33 0 0 0 0 0 0 0 1 -1