55755227 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 59 60 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 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 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 17 17 19 19 20 20 21 21 22 22 23 24 25 26 26 27 27 28 28 29 30 31 31 31 32 32 32 33 33 33 18 29 14 15 23 32 24 33 12 13 15 14 17 18 18 26 10 11 14 34 12 35 36 13 37 38 39 40 41 42 16 19 20 21 22 24 43 23 44 27 45 28 46 25 25 47 29 31 30 48 30 49 50 51 52 53 54 55 56 57 58 59 60 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 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 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 58 59 60 8.1667 8.0622 2.866 2 5.4641 4.5981 7.1962 8.9757 6.3301 6.3301 5.4641 5.4641 4.5981 7.1962 3.732 3.732 6.3301 8.0622 4.5981 2.866 5.4641 6.3301 2.866 4.5981 3.732 9.6448 4.5981 5.4641 9.1448 4.5981 10.6394 2 5.4641 6.8671 6.5422 6.9407 5.8626 5.0656 5.0656 5.8626 4.386 3.9875 5.135 2.3291 5.4641 6.8671 3.732 4.0611 5.4641 9.397 4.0611 10.5746 11.256 10.7042 1.38 2 2.62 4.8441 5.4641 6.0841 3.9945 1 -0 -3.5 -3.5 0 2.5 2.5933 1 0 1.5 -0.5 1 1.5 -0.5 -1.5 3 3 -2 -2 2.5 4 -3 -3 -3.5 3.3364 3 4.5 4.2024 4 3.2319 -4.5 -4.5 0.69 -0.5826 0.1077 1.975 1.975 -0.9749 -0.9749 1.5826 0.8923 -1.69 -1.69 1.88 4.31 -4.12 2.69 5.12 4.7688 4.31 2.6153 3.1671 3.8485 -4.5 -5.12 -4.5 -4.5 -5.12 -4.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 16 16 17 17 19 20 21 22 23 24 26 27 28 18 29 18 26 19 20 21 22 24 23 27 28 25 25 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 654 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 0 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 00000371E07B38004000000000000000000000000001600000003C608000000000000001D000001E04000000000D0CC5DE06B3D793081408AC032572740082F8A9652A380988151E6CC88C2732E4BD9B8431286DC717C8E9A7BEE81C8E00000108000000000000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,5-dimethoxybenzoyl)-N-(4-methylthiazol-2-yl)-N-phenyl-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-methyl-2-thiazolyl)-N-phenyl-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-methyl-1,3-thiazol-2-yl)-<I>N</I>-phenylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,5-dimethoxybenzoyl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,5-dimethoxyphenyl)carbonyl-N-(4-methyl-1,3-thiazol-2-yl)-N-phenyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,5-dimethoxybenzoyl)-N-(4-methylthiazol-2-yl)-N-phenyl-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H27N3O4S/c1-17-16-33-25(26-17)28(20-7-5-4-6-8-20)24(30)18-9-11-27(12-10-18)23(29)19-13-21(31-2)15-22(14-19)32-3/h4-8,13-16,18H,9-12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SOSYYLTVHKCKEX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.17222752 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H27N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)N(C2=CC=CC=C2)C(=O)C3CCN(CC3)C(=O)C4=CC(=CC(=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)N(C2=CC=CC=C2)C(=O)C3CCN(CC3)C(=O)C4=CC(=CC(=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.17222752 33 0 0 0 0 0 0 0 1 -1