53347901 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 16 16 9 9 9 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 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 21 21 22 22 23 23 25 25 26 26 27 28 28 28 29 29 30 31 31 32 32 33 33 34 34 35 35 37 37 37 38 6 7 12 21 24 30 38 38 38 20 36 37 39 65 39 15 18 20 24 49 24 29 16 20 40 17 41 42 19 43 44 19 45 46 47 48 22 23 25 50 26 51 27 52 27 53 28 54 55 56 30 31 57 32 33 34 58 35 59 36 60 36 61 62 63 64 39 2 2 1 1 1 1 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 15 12 20 16 40 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 7.7848 3.4072 4.4292 3.0632 3.4292 8.7848 6.7848 6.0528 1.6111 5.6613 4.7953 7.7848 5.1868 4.2162 6.9188 6.9188 7.7848 8.6509 8.6509 6.0528 7.7848 6.9188 8.6509 4.3208 6.9188 8.6509 7.7848 7.7848 3.2381 2.7381 2.8313 3.4191 1.8368 3.0124 1.4301 2.0179 0.6166 3.9292 4.7953 6.9188 6.7068 6.3082 8.1834 7.3863 8.8629 9.2615 9.2615 8.8629 5.1868 6.3819 9.1878 6.3819 9.1878 7.1648 7.7848 8.4048 2.1215 4.0357 1.4724 3.3768 0.8135 0.5518 0 0.6814 6.1982 4.62 6.0267 10.0949 10.461 11.827 4.62 4.62 4.62 0.7634 10.961 12.461 5.62 6.12 4.6255 6.12 7.12 7.62 6.12 7.12 5.62 3.62 3.12 3.12 5.62 2.12 2.12 1.62 0.62 4.4176 5.2836 3.504 2.695 3.3995 1.7815 2.486 1.6769 0.6589 10.961 11.461 5.5 7.7026 7.0123 8.095 8.095 5.5374 6.2277 7.0123 7.7026 6.74 3.43 3.43 1.81 1.81 0.62 0 0.62 5.3484 2.7598 3.9011 1.2799 2.4211 1.2755 0.594 0.0423 11.271 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 14 14 15 21 21 22 23 25 26 29 31 31 32 33 34 35 24 30 24 29 20 22 23 25 26 27 27 30 32 33 34 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 811 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39806000000000000000000000000001600000003C608000000000000001D000001F04104800000C2CC5DE16B39F92C8160AAC0325F27C70C2F8B9612A3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8830E30000000000000006000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-(p-tolylsulfonyl)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)-N-[4-(4-methoxyphenyl)-2-thiazolyl]-1-(4-methylphenyl)sulfonyl-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>)-<I>N</I>-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonyl-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)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-tosyl-pipecolinamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N3O4S2.C2HF3O2/c1-16-6-12-19(13-7-16)32(28,29)26-14-4-3-5-21(26)22(27)25-23-24-20(15-31-23)17-8-10-18(30-2)11-9-17;3-2(4,5)1(6)7/h6-13,15,21H,3-5,14H2,1-2H3,(H,24,25,27);(H,6,7)/t21-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UEOFUTOSVKGPAK-ZMBIFBSDSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.12151239 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H26F3N3O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)N2CCCC[C@@H]2C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)OC.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.12151239 39 1 1 0 0 0 0 0 2 -1