60641261 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 10 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 9 13 14 18 15 19 6 10 22 7 9 7 20 21 13 9 11 12 17 23 24 14 25 16 26 27 15 16 28 29 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 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 5.4071 2.866 4.5981 3.917 3.7891 3.5103 4.0981 4.5981 4.5981 3.3292 3.732 5.4641 5.0981 3.732 4.5981 5.4641 3.736 2 5.4641 2.9963 3.0796 4.5336 2.8152 2.8986 3.1951 6.001 5.4625 6.001 4.3024 3.9882 3.1696 2.31 1.4631 1.69 5.1541 6.001 5.7741 0.3458 -3.242 -4.242 3.0194 0.3458 2.1059 1.2969 -1.242 -0.242 3.8284 -1.742 -1.742 1.2969 -2.742 -3.242 -2.742 4.742 -2.742 -4.742 2.4526 1.6599 3.0842 4.1751 3.3824 -1.432 -1.432 1.7984 -3.052 4.4898 5.3084 4.9942 -2.205 -2.432 -3.2789 -5.2789 -5.052 -4.205 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 8 8 11 12 14 15 9 13 7 9 13 11 12 14 16 15 16 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 268 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073300040000000000000000000000000016000000030000000000000000001C000001E04100000000C0CC5DE06B28792C81408A4032462440082F8A0612A380888B43EAC980D66A2A4B11B94302A64D011AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methyl]ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(3,4-dimethoxyphenyl)-4-thiazolyl]methyl]ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3,4-dimethoxyphenyl)thiazol-4-yl]methyl-ethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H18N2O2S/c1-4-15-8-11-9-19-14(16-11)10-5-6-12(17-2)13(7-10)18-3/h5-7,9,15H,4,8H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UPKRQGMDDNYEAY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 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 CCNCC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNCC1=CSC(=N1)C2=CC(=C(C=C2)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 2021.05.07 278.10889899 19 0 0 0 0 0 0 0 1 -1