60160193 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 16 9 9 9 8 8 8 8 8 8 7 7 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 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 1 1 1 1 1 1 1 1 1 1 2 3 4 7 7 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 27 27 28 29 29 29 30 31 31 32 32 33 33 34 34 35 35 37 37 38 38 39 39 40 41 42 42 44 44 44 45 45 45 5 6 12 18 36 36 36 27 30 30 41 44 43 45 17 20 21 19 24 22 23 25 16 26 16 28 29 18 19 46 47 48 49 50 22 51 52 23 53 54 55 56 57 58 26 59 60 27 61 62 28 63 64 65 31 66 67 33 32 34 35 36 38 39 37 68 40 69 40 70 41 71 42 72 73 43 43 74 75 76 77 78 79 80 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 17 11 18 19 46 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 9.6291 2.366 2 3.366 9.6291 10.5801 8.2631 6.531 5.665 7.397 9.1291 8.6291 9.1291 6.5468 5.4641 5.5686 9.1291 9.9381 8.3201 9.9951 8.2631 9.9951 8.2631 8.0413 9.1291 7.0468 8.2631 6.3776 4.5981 7.397 4.5981 3.732 7.397 5.4641 3.732 2.866 5.4641 6.531 8.2631 4.5981 6.531 8.2631 7.397 4.799 8.2631 9.6815 10.2481 10.5045 7.7537 8.0101 10.6057 10.2072 8.051 7.6525 10.2072 10.6057 7.6525 8.051 8.5986 7.8704 9.3411 9.7397 8.051 7.6525 6.5066 3.9875 4.386 6.001 3.1951 6.001 5.9941 8.8 4.5981 8.8 5.109 4.262 4.489 7.9531 8.8 8.5731 3.749 7.1559 5.7899 5.4238 4.749 4.058 -3.2899 -3.2899 -6.7899 -7.7899 1.2101 3.749 -0.7899 3.5874 4.7899 3.7954 2.2101 2.7979 2.7979 0.7101 0.7101 -0.2899 -0.2899 4.558 -1.7899 4.4535 -2.2899 5.1966 5.2899 -3.7899 6.2899 6.7899 -4.7899 6.7899 7.7899 6.2899 7.7899 -5.2899 -5.2899 8.2899 -6.2899 -6.2899 -6.7899 -6.2899 -8.2899 1.9287 2.261 3.0501 3.0501 2.261 0.6025 1.2927 1.2927 0.6025 -0.8725 -0.1822 -0.1822 -0.8725 4.8298 5.154 -2.3725 -1.6822 -1.7073 -2.3975 5.8031 5.3975 4.7073 6.4799 8.0999 8.0999 -4.9799 -4.9799 8.9099 -6.5999 -5.7529 -5.9799 -6.8268 -8.8268 -8.5999 -7.7529 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 17 26 31 31 32 33 33 34 35 37 38 39 41 42 16 26 16 28 11 28 32 34 35 38 39 37 40 40 41 42 43 43 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB980400000000000000000000000000162C000003C608000000000000001D000001F04084000000C2CE5DE16BE8E93080402AA0334F74C70C20C0435B20018D8013EFCC80F6632C4F51B97312A64C011DAA987DAECBCCEA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]ethyl 3,4-dimethoxybenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,4-dimethoxybenzoic acid 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]-4-triazolyl]methyl]-1,2-thiazolidin-4-yl]-1-piperazinyl]ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]ethyl 3,4-dimethoxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]ethyl 3,4-dimethoxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[1,1-bis(oxidanylidene)-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3-triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]ethyl 3,4-dimethoxybenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,4-dimethoxybenzoic acid 2-[4-[1,1-diketo-2-[[1-[2-(trifluoromethyl)benzyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazino]ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H35F3N6O6S/c1-42-26-8-7-21(15-27(26)43-2)28(39)44-14-13-35-9-11-36(12-10-35)24-19-38(45(40,41)20-24)18-23-17-37(34-33-23)16-22-5-3-4-6-25(22)29(30,31)32/h3-8,15,17,24H,9-14,16,18-20H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XEZIWBOGFXQFTQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 652.22908852 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H35F3N6O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 652.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C(=O)OCCN2CCN(CC2)C3CN(S(=O)(=O)C3)CC4=CN(N=N4)CC5=CC=CC=C5C(F)(F)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C(=O)OCCN2CCN(CC2)C3CN(S(=O)(=O)C3)CC4=CN(N=N4)CC5=CC=CC=C5C(F)(F)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 128 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 652.22908852 45 1 0 1 0 0 0 0 1 -1