53347895 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 17 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 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 2 2 3 3 4 5 6 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 23 24 24 26 27 27 28 29 29 30 31 31 32 32 33 33 34 34 35 35 37 37 37 38 26 7 8 13 22 25 30 38 38 38 21 36 37 39 62 39 16 19 21 25 49 25 29 17 21 40 18 41 42 20 43 44 20 45 46 47 48 23 24 26 50 27 51 28 28 52 53 30 31 54 32 33 34 55 35 56 36 57 36 58 59 60 61 39 1 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 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 16 13 21 17 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 6.0528 7.7848 3.4072 3.0632 3.4292 4.4292 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 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 9.1878 7.7848 2.1215 4.0357 1.4724 3.3768 0.8135 0.5518 0 0.6814 6.1982 1.5778 4.5778 5.9845 10.4187 11.7847 10.0527 4.5778 4.5778 4.5778 0.7211 10.9187 12.4187 5.5778 6.0778 4.5832 6.0778 7.0778 7.5778 6.0778 7.0778 5.5778 3.5778 3.0778 3.0778 5.5778 2.0778 2.0778 1.5778 4.3753 5.2413 3.4618 2.6528 3.3572 1.7392 2.4437 1.6347 0.6166 10.9187 11.4187 5.4578 7.6604 6.9701 8.0527 8.0527 5.4951 6.1854 6.9701 7.6604 6.6978 3.3878 3.3878 1.7678 0.9577 5.3062 2.7176 3.8588 1.2376 2.3789 1.2332 0.5518 0 11.2287 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 15 15 16 22 22 23 24 26 27 29 31 31 32 33 34 35 25 30 25 29 21 23 24 26 27 28 28 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 2021.05.07 825 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 00000371E07B39806400000000000000000000000001600000003C608000000000000001D000001F06104800000C2EC5DE36B39F92C8160AAC0325F27C70C2F8B9612F3909883DBE2E988C66B2A5BB3B9430286CD11388A82798D8830E20000000100000004000000020000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)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/C22H22ClN3O4S2.C2HF3O2/c1-30-17-10-8-15(9-11-17)19-14-31-22(24-19)25-21(27)20-7-2-3-12-26(20)32(28,29)18-6-4-5-16(23)13-18;3-2(4,5)1(6)7/h4-6,8-11,13-14,20H,2-3,7,12H2,1H3,(H,24,25,27);(H,6,7)/t20-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATKLZJOHBTYGDN-VEIFNGETSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.0668900 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H23ClF3N3O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 606.0 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=C4)Cl.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=C4)Cl.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 2021.05.07 605.0668900 39 1 1 0 0 0 0 0 2 -1