69302694 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 16 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 16 17 17 18 18 19 19 20 21 21 23 23 23 24 24 24 14 16 20 23 22 24 10 11 40 14 15 7 8 9 25 12 13 14 10 26 27 11 28 29 30 31 32 33 34 35 36 37 38 39 16 17 41 18 19 20 42 21 43 22 22 44 45 46 47 48 49 50 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 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 4.0981 2.866 4.5981 7.4492 5.4071 6.2736 5.6859 5.8669 7.2682 6.4547 7.856 4.8768 6.4949 5.0981 4.5981 3.7891 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2 5.4641 6.5258 5.4362 5.3529 7.0973 7.8254 6.6256 5.8974 8.2866 8.37 5.2413 4.3752 4.5124 6.1304 6.9965 6.8593 7.8136 3.1994 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 1.1506 -3.3882 -4.3882 4.3867 0.1995 2.7686 1.9596 3.6822 2.6641 4.4912 3.4731 2.5474 1.3718 1.1506 -0.3882 0.1995 -1.3882 -1.8882 -1.8882 -2.8883 -2.8883 -3.3882 -2.8883 -4.8882 2.2022 4.1282 3.3355 2.0681 2.3923 5.0872 4.763 3.0271 3.8198 3.049 2.9118 2.0458 0.8702 1.0074 1.8734 4.8882 0.0079 -1.5782 -1.5782 -3.1982 -2.3513 -2.5782 -3.4252 -5.4252 -5.1982 -4.3513 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 15 17 17 18 19 20 21 14 16 14 15 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 401 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001600000003C400000000000000001C000001E04100000000F0CC5DE06B28792C81408A4032462440082F8A0612A380888B43EAC980D26A2A4B11B84302A64D011AAA807B0D0B30FA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,4-dimethoxyphenyl)-2-[1-methyl-1-(4-piperidyl)ethyl]thiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,4-dimethoxyphenyl)-2-[2-(4-piperidinyl)propan-2-yl]thiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,4-dimethoxyphenyl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,4-dimethoxyphenyl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,4-dimethoxyphenyl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,4-dimethoxyphenyl)-2-[1-methyl-1-(4-piperidyl)ethyl]thiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H26N2O2S/c1-19(2,14-7-9-20-10-8-14)18-21-15(12-24-18)13-5-6-16(22-3)17(11-13)23-4/h5-6,11-12,14,20H,7-10H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QVUKHPKVDZPMGT-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 2021.05.07 346.17149925 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H26N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C1CCNCC1)C2=NC(=CS2)C3=CC(=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C1CCNCC1)C2=NC(=CS2)C3=CC(=C(C=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.17149925 24 0 0 0 0 0 0 0 1 -1