53347930 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 16 16 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 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 5 6 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 27 28 28 29 29 30 30 31 31 33 33 33 3 4 8 17 20 25 16 21 27 32 33 11 14 16 20 43 20 24 12 16 34 13 35 36 15 37 38 15 39 40 41 42 18 19 21 44 22 45 23 23 46 47 25 26 48 28 29 49 50 51 30 52 31 53 32 54 32 55 56 57 58 2 2 1 1 1 1 2 1 1 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 1 1 1 2 1 2 1 1 1 1 1 1 11 8 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 56 57 58 11.4316 7.863 12.4316 10.4316 9.6996 9.6996 2.4067 11.4316 8.8335 7.054 10.5656 10.5656 11.4316 12.2976 12.2976 9.6996 11.4316 10.5656 12.2976 7.9675 10.5656 12.2976 11.4316 6.3848 6.8848 5.3903 9.6996 4.8025 4.9836 3.808 3.989 3.4013 2 10.5656 10.3535 9.955 11.8301 11.0331 12.5097 12.9082 12.9082 12.5097 8.8335 10.0286 12.8346 12.8346 11.4316 6.6326 9.0796 9.6996 10.3196 5.0547 5.348 3.4436 3.7369 2.5664 1.7478 1.4336 0.5 0.5055 0.5 0.5 0.5 -2.5 1.5817 1.5 2 1.9067 2 3 3.5 2 3 1.5 -0.5 -1 -1 1.5 -2 -2 -2.5 1.1636 0.2976 1.2681 -3.5 0.4591 2.1817 0.5636 2.2862 1.4772 2.4952 1.38 3.5826 2.8923 3.975 3.975 1.4174 2.1077 2.8923 3.5826 2.62 -0.69 -0.69 -2.31 -3.12 -0.2688 -3.5 -4.12 -3.5 -0.1073 2.6833 0.062 2.8526 2.7474 3.0617 2.2431 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 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 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 754 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001600000003C608000000000000001D000001E04104000000C2CC5DE06B39792C8140AAC0325727470C2F8B9612A3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8830E20000004000000004000000800000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)sulfonyl-N-[4-(4-methoxyphenyl)thiazol-2-yl]pipecolinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N3O5S2/c1-30-17-11-9-16(10-12-17)20-15-32-23(24-20)25-22(27)21-8-3-4-13-26(21)33(28,29)19-7-5-6-18(14-19)31-2/h5-7,9-12,14-15,21H,3-4,8,13H2,1-2H3,(H,24,25,27)/t21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IWCFXTOKWYWHGJ-OAQYLSRUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.12356325 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N3O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.6 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)OC 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)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.12356325 33 1 1 0 0 0 0 0 1 -1