53347889 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 16 16 9 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 1 1 1 2 2 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 7 8 13 22 25 30 26 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 2 2 1 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 1 2 2 1 1 1 1 2 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 10.1142 6.5456 8.3822 4.2279 4.5939 5.5939 11.1142 9.1142 8.3822 1.0894 6.826 5.96 10.1142 7.5162 5.7366 9.2482 9.2482 10.1142 10.9803 10.9803 8.3822 10.1142 9.2482 10.9803 6.6501 9.2482 10.9803 10.1142 5.0675 5.5675 4.0729 3.4852 3.6662 2.4906 2.6717 2.0839 0.5016 5.0939 5.96 9.2482 9.0362 8.6376 10.5128 9.7157 11.1923 11.5908 11.5908 11.1923 7.5162 8.7113 11.5172 11.5172 10.1142 5.3153 3.7373 4.0306 2.1262 2.4195 0 0.1372 1.0032 7.3629 3.62 3.6255 0.62 9.461 10.827 9.095 3.62 3.62 3.62 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 4.3881 3.5791 5.3017 3.6836 5.4062 4.5972 3.8927 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 2.43 0.81 0 2.8512 3.0127 5.8033 3.182 5.9726 4.2571 3.3911 3.5283 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 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 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39C06000000000000000000000000001600000003C608000000000000001D000001F04104800000C2CC5DE1EB39F92C8160AAC0325F27C70C2F8B9612A3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8830E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(3-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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/C22H22FN3O4S2.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 GEJBMMCSNZFZJJ-VEIFNGETSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 589.09644046 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H23F4N3O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 589.6 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(=C4)F.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)F.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 2021.05.07 589.09644046 39 1 1 0 0 0 0 0 2 -1