55719191 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 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 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 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 16 17 17 19 19 20 20 21 22 23 24 24 25 26 26 27 27 28 28 29 29 29 30 30 30 31 32 32 33 18 25 31 15 16 21 29 22 30 13 14 16 15 18 43 18 24 11 12 15 34 13 35 36 14 37 38 39 40 41 42 17 19 20 22 44 21 45 23 23 46 25 26 47 27 28 31 48 32 49 50 51 52 53 54 55 33 33 56 57 1 1 1 2 2 1 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 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 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 8.9757 11.9474 8.0622 2.866 2 5.4641 4.5981 7.1962 8.1667 6.3301 6.3301 5.4641 5.4641 4.5981 7.1962 3.732 3.732 8.0622 4.5981 2.866 2.866 4.5981 3.732 9.1448 9.6448 9.5516 10.5461 8.9638 2 5.4641 10.9528 9.3705 10.3651 6.8671 6.5422 6.9407 5.8626 5.0656 5.0656 5.8626 4.386 3.9875 6.6592 5.135 2.3291 3.732 10.2615 10.9105 8.3472 1.38 2 2.62 4.8441 5.4641 6.0841 9.0061 10.6172 1.3717 5.017 -0.2215 -1.2215 -4.7215 -4.7215 -1.2215 1.2785 2.773 -0.2215 -1.2215 0.2785 -1.7215 -0.2215 0.2785 -1.7215 -2.7215 1.7785 -3.2215 -3.2215 -4.2215 -4.2215 -4.7215 2.9809 2.1149 3.8944 3.999 4.7035 -5.7215 -5.7215 4.9125 5.617 5.7215 -0.5315 -1.8041 -1.1139 0.7534 0.7534 -2.1965 -2.1965 0.3611 -0.3292 1.5885 -2.9115 -2.9115 -5.3415 2.0501 3.4974 4.6386 -5.7215 -6.3415 -5.7215 -5.7215 -6.3415 -5.7215 6.1186 6.2879 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 17 17 19 20 21 22 24 26 26 27 28 31 32 18 25 18 24 19 20 22 21 23 23 25 27 28 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 666 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39004000000000000000000000000001600000003C608000000000000001D000001F04100000000D0CC5DE0EB39793C81408AC032572740082F8A9652A390988353E2CD88C27B2A4BD1B8431286DD71788A9A7BEE89C8E00000108000000000000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,5-dimethoxybenzoyl)-N-[4-(3-fluorophenyl)thiazol-2-yl]piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3,5-dimethoxyphenyl)-oxomethyl]-N-[4-(3-fluorophenyl)-2-thiazolyl]-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,5-dimethoxybenzoyl)-<I>N</I>-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,5-dimethoxybenzoyl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,5-dimethoxyphenyl)carbonyl-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,5-dimethoxybenzoyl)-N-[4-(3-fluorophenyl)thiazol-2-yl]isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H24FN3O4S/c1-31-19-11-17(12-20(13-19)32-2)23(30)28-8-6-15(7-9-28)22(29)27-24-26-21(14-33-24)16-4-3-5-18(25)10-16/h3-5,10-15H,6-9H2,1-2H3,(H,26,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GCLIHOLSOKKGKQ-UHFFFAOYSA-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 2021.05.07 469.14715559 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24FN3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1)C(=O)N2CCC(CC2)C(=O)NC3=NC(=CS3)C4=CC(=CC=C4)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1)C(=O)N2CCC(CC2)C(=O)NC3=NC(=CS3)C4=CC(=CC=C4)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.14715559 33 0 0 0 0 0 0 0 1 -1