53347890 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 16 16 9 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 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 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 32 32 32 4 5 8 17 20 25 21 16 31 32 11 14 16 20 42 20 24 12 16 33 13 34 35 15 36 37 15 38 39 40 41 18 19 21 43 22 44 23 23 45 46 25 26 47 27 28 29 48 30 49 31 50 31 51 52 53 54 2 2 1 1 1 1 1 2 1 1 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 11 8 16 12 33 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 11.6127 8.044 9.8806 12.6127 10.6127 9.8806 2.5878 11.6127 9.0146 7.235 10.7466 10.7466 11.6127 12.4787 12.4787 9.8806 11.6127 10.7466 12.4787 8.1486 10.7466 12.4787 11.6127 6.5659 7.0659 5.5714 4.9836 5.1646 3.989 4.1701 3.5823 2 10.7466 10.5346 10.136 12.0112 11.2141 12.6907 13.0893 13.0893 12.6907 9.0146 10.2097 13.0156 13.0156 11.6127 6.8137 5.2357 5.529 3.6246 3.9179 1.4984 1.6356 2.5016 -0 0.0055 -3 -0 -0 -0 1.0817 1 1.5 1.4067 1.5 2.5 3 1.5 2.5 1 -1 -1.5 -1.5 1 -2.5 -2.5 -3 0.6636 -0.2024 0.7681 -0.0409 1.6817 0.0636 1.7862 0.9772 0.2727 0.88 3.0826 2.3923 3.475 3.475 0.9174 1.6077 2.3923 3.0826 2.12 -1.19 -1.19 -2.81 -3.62 -0.7688 -0.6073 2.1833 -0.438 2.3526 0.6371 -0.2289 -0.0917 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 10 10 11 17 17 18 19 21 22 24 26 26 27 28 29 30 20 25 20 24 16 18 19 21 22 23 23 25 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 742 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B39006000000000000000000000000001600000003C608000000000000001D000001F04104000000C2CC5DE0EB39792C8140AAC0325727470C2F8B9612A3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8830E20000000000000004000000000000000000000000000 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 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 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 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 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 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 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22FN3O4S2/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/h4-6,8-11,13-14,20H,2-3,7,12H2,1H3,(H,24,25,27)/t20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LGOFGFAWDWWMFQ-HXUWFJFHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.10357670 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22FN3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.6 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 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.10357670 32 1 1 0 0 0 0 0 1 -1