64542453 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 16 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 10 10 11 12 12 13 13 14 15 15 15 16 17 18 18 18 19 19 19 9 11 14 18 16 19 6 15 24 7 9 7 8 20 11 21 22 23 10 12 13 25 14 26 17 27 16 28 29 30 17 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 6 4 7 8 20 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 5.4071 2.866 4.5981 3.917 3.7891 3.5103 4.0981 2.5158 4.5981 4.5981 5.0981 3.732 5.4641 3.732 3.3292 4.5981 5.4641 2 5.4641 3.1459 2.451 1.8992 2.5806 4.5336 5.4625 3.1951 6.001 3.8308 2.9648 2.8277 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 0.8026 -2.7852 -3.7852 3.4762 0.8026 2.5626 1.7536 2.4581 0.2148 -0.7852 1.7536 -1.2852 -1.2852 -2.2852 4.2852 -2.7852 -2.2852 -2.2852 -4.2852 3.0642 3.0747 2.3933 1.8415 3.541 2.2552 -0.9752 -0.9752 4.6496 4.7868 3.9208 -2.5952 -1.7483 -1.9752 -2.8222 -4.8222 -4.5952 -3.7483 8 8 8 8 3 8 8 8 8 8 8 8 1 1 5 5 6 7 10 10 12 13 14 16 9 11 7 9 8 11 12 13 14 17 16 17 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 280 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 00000371E073300040000000000000000000000000016000000030000000000000000001C000001E04100000000C2CC5DE06B28792C81408A4032462440082F8A0612A380888B43EAC980D66A2A4B11B94302A64D011AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-methyl-ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-methylethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-<I>N</I>-methylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-methylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-methyl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]ethyl-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H18N2O2S/c1-9(15-2)11-8-19-14(16-11)10-5-6-12(17-3)13(7-10)18-4/h5-9,15H,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WHZVRRNCQJZEGP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.10889899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)NC 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 2021.05.07 278.10889899 19 1 0 1 0 0 0 0 1 -1