60672117 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 16 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 13 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 11 12 16 19 17 20 6 7 27 9 11 8 21 22 9 23 24 13 25 26 12 11 14 15 28 29 30 31 16 32 18 33 17 18 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 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 5.4071 2.866 4.5981 3.917 3.7891 3.3292 3.5103 3.736 4.0981 4.5981 4.5981 5.0981 3.1482 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 2.8152 2.8986 2.9963 3.0796 4.25 4.1667 4.5336 5.4625 3.6498 2.7838 2.6466 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 -0.0587 -3.6465 -4.6465 2.6149 -0.0587 3.4239 1.7014 4.3375 0.8924 -1.6465 -0.6465 0.8924 5.1465 -2.1465 -2.1465 -3.1465 -3.6465 -3.1465 -3.1465 -5.1465 3.7706 2.9779 2.0481 1.2554 3.9908 4.7835 2.6797 1.3939 5.5109 5.6481 4.7821 -1.8365 -1.8365 -3.4565 -2.6096 -2.8365 -3.6834 -5.6834 -5.4565 -4.6096 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 9 10 10 14 15 16 17 11 12 9 11 12 14 15 16 18 17 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 281 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 7 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]propan-1-amine 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]-1-propanamine 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]propan-1-amine 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]propan-1-amine 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]propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3,4-dimethoxyphenyl)thiazol-4-yl]methyl-propyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H20N2O2S/c1-4-7-16-9-12-10-20-15(17-12)11-5-6-13(18-2)14(8-11)19-3/h5-6,8,10,16H,4,7,9H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XIOWTDAVVXDLBG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNCC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNCC1=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 2021.05.07 292.12454906 20 0 0 0 0 0 0 0 1 -1