55719515 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 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 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 16 16 18 18 19 19 20 21 22 23 23 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 31 31 32 17 24 14 15 20 28 21 29 12 13 15 14 17 42 17 23 10 11 14 33 12 34 35 13 36 37 38 39 40 41 16 18 19 21 43 20 44 22 22 45 24 25 46 26 27 30 47 31 48 49 50 51 52 53 54 32 55 32 56 57 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 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 8.0622 2.866 5.4641 2 4.5981 7.1962 8.1667 6.3301 6.3301 5.4641 5.4641 4.5981 7.1962 3.732 3.732 8.0622 2.866 4.5981 4.5981 2.866 3.732 9.1448 9.6448 9.5516 10.5461 8.9638 5.4641 2 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 2.3291 5.135 3.732 10.2615 10.9105 8.3472 4.8441 5.4641 6.0841 1.38 2 2.62 11.5695 9.0061 10.6172 1.3717 -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 4.9773 6.1186 6.2879 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 16 16 18 19 20 21 23 25 25 26 27 30 31 17 24 17 23 18 19 21 20 22 22 24 26 27 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 625 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07B38004000000000000000000000000001600000003C608000000000000001D000001E04100000000D0CC5DE06B39793C81408AC032572740082F8A9652A390988353E2CD88C27B2A4BD1B8431286DD71788A9A7BEE89C8E00000108000000000000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,5-dimethoxybenzoyl)-N-(4-phenylthiazol-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenylthiazol-2-yl)isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25N3O4S/c1-30-19-12-18(13-20(14-19)31-2)23(29)27-10-8-17(9-11-27)22(28)26-24-25-21(15-32-24)16-6-4-3-5-7-16/h3-7,12-15,17H,8-11H2,1-2H3,(H,25,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GTJHAHAOFOCUTI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.15657746 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.5 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)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)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 2021.05.07 451.15657746 32 0 0 0 0 0 0 0 1 -1