55965901 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 16 16 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 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 1 1 2 2 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 18 18 18 20 20 21 22 22 23 24 24 25 25 26 26 27 28 28 28 29 29 29 3 4 7 15 19 21 16 23 29 10 12 16 19 43 19 20 11 16 30 13 31 32 14 33 34 14 35 36 37 38 17 39 40 18 41 42 44 45 46 21 22 47 23 24 26 25 48 27 28 27 49 50 51 52 53 54 55 56 2 2 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 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 10 7 11 16 30 3 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 10.2114 6.6428 11.2114 9.2114 8.4793 4.3511 10.2114 7.6133 5.8338 9.3454 9.3454 11.0774 10.2114 11.0774 10.2114 8.4793 11.0774 11.0774 6.7473 5.1646 5.6646 4.1701 3.7634 3.5823 2.5878 2.7688 2.181 2 3.9444 9.3454 9.1333 8.7348 11.2895 11.688 10.6099 9.8129 11.688 11.2895 9.6008 9.9993 11.688 11.2895 7.6133 10.4574 11.0774 11.6974 5.4124 3.8345 2.5167 1.5644 1.4984 1.6356 2.5016 4.5108 3.6922 3.378 -0.4521 -0.4466 -0.4521 -0.4521 -0.4521 2.0386 0.5479 1.0479 0.9546 1.0479 2.0479 1.0479 2.5479 2.0479 -1.4521 0.5479 -1.9521 -2.9521 0.5479 0.2115 -0.6545 0.316 1.2296 -0.493 -0.3885 1.3341 0.5251 -1.1975 2.9521 0.4279 2.6305 1.9402 0.4653 1.1556 3.0228 3.0228 1.9402 2.6305 -1.3444 -2.0347 -2.0598 -1.3695 1.6679 -2.9521 -3.5721 -2.9521 -1.221 -1.0594 1.9005 0.5899 -0.8331 -1.6991 -1.5619 3.2043 3.5185 2.6999 8 8 8 8 3 8 8 8 8 8 8 8 2 2 9 9 10 20 22 22 23 24 25 26 19 21 19 20 16 21 23 24 26 25 27 27 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 655 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07B38006000000000000000000000000001600000003C400000000000000001C000001E04104000000C2CC5DE06B39792C8140AAC0325727470C2F8A9612A39098835BE2C988C66B2A4B93B9430286ED11388A82798C8E00E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-methoxy-5-methyl-phenyl)thiazol-2-yl]-1-propylsulfonyl-piperidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-methoxy-5-methylphenyl)-2-thiazolyl]-1-propylsulfonyl-2-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-1-propylsulfonylpiperidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-1-propylsulfonylpiperidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-methoxy-5-methyl-phenyl)-1,3-thiazol-2-yl]-1-propylsulfonyl-piperidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-methoxy-5-methyl-phenyl)thiazol-2-yl]-1-propylsulfonyl-pipecolinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H27N3O4S2/c1-4-11-29(25,26)23-10-6-5-7-17(23)19(24)22-20-21-16(13-28-20)15-12-14(2)8-9-18(15)27-3/h8-9,12-13,17H,4-7,10-11H2,1-3H3,(H,21,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XCHDMMVWQZTEJI-UHFFFAOYSA-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 2021.05.07 437.14429870 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H27N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCS(=O)(=O)N1CCCCC1C(=O)NC2=NC(=CS2)C3=C(C=CC(=C3)C)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCS(=O)(=O)N1CCCCC1C(=O)NC2=NC(=CS2)C3=C(C=CC(=C3)C)OC 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 2021.05.07 437.14429870 29 1 0 1 0 0 0 0 1 -1