53488280 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 16 16 8 8 8 8 7 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 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 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 21 21 22 22 23 24 24 25 26 26 28 28 29 29 30 30 31 31 33 33 33 3 4 7 17 20 25 16 32 33 11 14 16 20 43 20 24 27 12 16 34 13 35 36 15 37 38 15 39 40 41 42 18 19 21 44 22 45 23 46 23 47 27 25 26 48 28 29 30 49 31 50 32 51 32 52 53 54 55 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 3 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 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 11 7 16 12 34 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 9.1682 4.7906 10.1682 8.1682 7.4362 2.9945 9.1682 6.5702 5.5996 9.1682 8.3022 8.3022 9.1682 10.0343 10.0343 7.4362 9.1682 8.3022 10.0343 5.7041 8.3022 10.0343 9.1682 4.6215 4.1215 4.2147 9.1682 4.8025 3.2202 4.3958 2.8135 3.4013 2 8.3022 8.0902 7.6916 9.5668 8.7697 10.2463 10.6449 10.6449 10.2463 6.5702 7.7653 10.5712 7.7653 10.5712 3.5049 5.4191 2.8558 4.7602 2.1969 1.9352 1.3834 2.0648 1 2.4067 1 1 1 -2.8566 2 2.5 1.0055 -4 2.5 3.5 4 2.5 3.5 2 -0 -0.5 -0.5 2 -1.5 -1.5 -2 0.7976 1.6636 -0.116 -3 -0.925 -0.2205 -1.8385 -1.134 -1.9431 -2.9611 1.88 4.0826 3.3923 4.475 4.475 1.9174 2.6077 3.3923 4.0826 3.12 -0.19 -0.19 -1.81 -1.81 1.7284 -0.8602 0.2811 -2.3401 -1.1989 -2.3445 -3.026 -3.5778 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 11 17 17 18 19 21 22 24 26 26 28 29 30 31 20 25 20 24 16 18 19 21 22 23 23 25 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 823 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 00000371E07BB8006000000000000000000000000001600000003C608000000000000001D000001E04104000000C2CC5DE06B39792C8140ABC0725727470E2F8B9612A3909883DBE2C988CE6B2A4B93B9430286CD11388A82F98D8830E30000000000000006000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(4-cyanophenyl)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-(4-cyanophenyl)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-(4-cyanophenyl)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-(4-cyanophenyl)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-(4-cyanophenyl)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-(4-cyanophenyl)sulfonyl-N-[4-(4-methoxyphenyl)thiazol-2-yl]pipecolinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22N4O4S2/c1-31-18-9-7-17(8-10-18)20-15-32-23(25-20)26-22(28)21-4-2-3-13-27(21)33(29,30)19-11-5-16(14-24)6-12-19/h5-12,15,21H,2-4,13H2,1H3,(H,25,26,28)/t21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IUQJFYIXPYOHPS-OAQYLSRUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.10824754 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22N4O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.6 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=C(C=C4)C#N 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=C(C=C4)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 149 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.10824754 33 1 1 0 0 0 0 0 1 -1