55722723 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 21 22 22 23 24 24 25 26 26 27 28 28 29 29 30 31 32 32 32 4 5 8 17 20 25 30 16 27 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 45 23 46 47 25 26 48 27 28 29 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 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 11 8 12 16 33 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 10.2114 6.6428 2 11.2114 9.2114 8.4793 4.3511 10.2114 7.6133 5.8338 9.3454 9.3454 10.2114 11.0774 11.0774 8.4793 10.2114 11.0774 9.3454 6.7473 11.0774 9.3454 10.2114 5.1646 5.6646 4.1701 3.7634 3.5823 2.7688 2.5878 2.181 3.9444 9.3454 9.1333 8.7348 10.6099 9.8129 11.2895 11.688 11.688 11.2895 7.6133 11.6144 8.8084 11.6144 8.8084 10.2114 5.4124 3.8345 2.5167 1.5644 4.5108 3.6922 3.378 -0.2021 -0.1966 -0.9475 -0.2021 -0.2021 -0.2021 2.2886 0.7979 1.2979 1.2046 1.2979 2.2979 2.7979 1.2979 2.2979 0.7979 -1.2021 -1.7021 -1.7021 0.7979 -2.7021 -2.7021 -3.2021 0.4615 -0.4045 0.566 1.4796 -0.243 1.5841 -0.1385 0.7751 3.2021 0.6779 2.8805 2.1902 3.2728 3.2728 0.7153 1.4056 2.1902 2.8805 1.9179 -1.3921 -1.3921 -3.0121 -3.0121 -3.8221 -0.9709 -0.8094 2.1505 0.8399 3.4543 3.7685 2.9499 8 8 8 8 3 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 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 744 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 00000371E07B39006000000000000000000000000001600000003C608000000000000001D000001F04104000000C2CC5DE0EB39792C8140AAC0325727470C2F8B9612A3909883DBE2C988C66B2A4B93B9430286ED11388A82798C8A00E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(benzenesulfonyl)-N-[4-(5-fluoro-2-methoxy-phenyl)thiazol-2-yl]piperidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(benzenesulfonyl)-N-[4-(5-fluoro-2-methoxyphenyl)-2-thiazolyl]-2-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(benzenesulfonyl)-<I>N</I>-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(benzenesulfonyl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(5-fluoranyl-2-methoxy-phenyl)-1,3-thiazol-2-yl]-1-(phenylsulfonyl)piperidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-besyl-N-[4-(5-fluoro-2-methoxy-phenyl)thiazol-2-yl]pipecolinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22FN3O4S2/c1-30-20-11-10-15(23)13-17(20)18-14-31-22(24-18)25-21(27)19-9-5-6-12-26(19)32(28,29)16-7-3-2-4-8-16/h2-4,7-8,10-11,13-14,19H,5-6,9,12H2,1H3,(H,24,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UOWJDWXDHZAVET-UHFFFAOYSA-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=C(C=C(C=C1)F)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)F)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=C4 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 0 1 0 0 0 0 1 -1