53347923 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 16 16 9 9 9 8 8 8 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 1 2 2 3 4 5 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 22 22 23 24 24 26 26 27 27 28 29 29 30 31 31 31 32 32 33 33 34 34 35 35 36 36 38 38 38 39 6 7 13 22 25 30 39 39 39 21 23 31 37 38 40 66 40 16 19 21 25 50 25 29 17 21 41 18 42 43 20 44 45 20 46 47 48 49 23 24 26 27 51 28 52 28 53 54 30 32 55 56 57 58 33 34 35 59 36 60 37 61 37 62 63 64 65 40 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 16 13 21 17 41 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 9.998 6.4294 5.5358 4.1698 4.5358 10.998 8.998 8.266 8.266 0.9731 6.7679 5.9018 9.998 7.3999 5.6204 9.132 9.132 9.998 10.864 10.864 8.266 9.998 9.132 10.864 6.5339 9.132 10.864 9.998 4.9512 5.4512 7.3999 3.9567 3.3689 3.55 2.3744 2.5554 1.9677 0.5664 5.0358 5.9018 9.132 8.9199 8.5214 10.3965 9.5995 11.0761 11.4746 11.4746 11.0761 7.3999 11.401 8.595 11.401 9.998 5.199 7.0899 6.863 7.7099 3.6211 3.9144 2.01 2.3033 1.1328 0.3142 0 7.3048 3.62 3.6255 9.095 9.461 10.827 3.62 3.62 3.62 2.62 4.7017 9.961 11.461 4.62 5.12 5.0267 5.12 6.12 6.62 5.12 6.12 4.62 2.62 2.12 2.12 4.62 1.12 1.12 0.62 4.2836 3.4176 2.12 4.3881 3.5791 5.3017 3.6836 5.4062 4.5972 5.6152 9.961 10.461 4.5 6.7026 6.0123 7.095 7.095 4.5374 5.2277 6.0123 6.7026 5.74 2.43 0.81 0.81 0 2.8512 2.6569 1.81 1.5831 3.0127 5.8033 3.182 5.9726 5.8674 6.1816 5.3631 10.271 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 15 15 16 22 22 23 24 26 27 29 32 32 33 34 35 36 25 30 25 29 21 23 24 26 27 28 28 30 33 34 35 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 837 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39806000000000000000000000000001600000003C608000000000000001D000001F04104800000C2CC5DE16B39F92C8160AAC0325F27C70C2F8B9612A3909883FBE2C988C66B2A4B93B9430286CD11388A82798D8830E20000000000020004000000000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(2-methoxyphenyl)sulfonyl-N-[4-(4-methoxyphenyl)thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(2-methoxyphenyl)sulfonyl-N-[4-(4-methoxyphenyl)-2-thiazolyl]-2-piperidinecarboxamide;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-1-(2-methoxyphenyl)sulfonyl-<I>N</I>-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(2-methoxyphenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(2-methoxyphenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(2-methoxyphenyl)sulfonyl-N-[4-(4-methoxyphenyl)thiazol-2-yl]pipecolinamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N3O5S2.C2HF3O2/c1-30-17-12-10-16(11-13-17)18-15-32-23(24-18)25-22(27)19-7-5-6-14-26(19)33(28,29)21-9-4-3-8-20(21)31-2;3-2(4,5)1(6)7/h3-4,8-13,15,19H,5-7,14H2,1-2H3,(H,24,25,27);(H,6,7)/t19-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VLKODACJAMAJGL-FSRHSHDFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.11642701 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H26F3N3O7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=C4OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H]3CCCCN3S(=O)(=O)C4=CC=CC=C4OC.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 172 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.11642701 40 1 1 0 0 0 0 0 2 -1