62543378 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 16 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 15 15 16 16 17 18 19 20 20 20 21 21 21 11 14 17 20 18 21 6 10 22 11 12 7 8 9 23 24 25 26 27 28 29 30 31 11 32 33 13 14 15 16 34 17 35 19 36 18 19 37 38 39 40 41 42 43 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 2 2 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 41 42 43 5.0981 2.866 4.5981 3.917 3.7891 3.3292 2.7415 4.1383 2.5202 3.5103 4.0981 4.5981 4.5981 5.4071 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 4.5336 3.2431 2.377 2.2399 4.5027 4.6398 3.7738 2.1558 2.0186 2.8846 2.9963 3.0796 5.9967 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 1.3491 -3.1897 -4.1897 3.0717 0.3981 3.8807 4.6897 4.4685 3.2929 2.1581 1.3491 -0.1897 -1.1897 0.3981 -1.6897 -1.6897 -2.6897 -3.1897 -2.6897 -2.6897 -4.6897 3.1365 5.0542 5.1913 4.3253 3.9669 4.8329 4.9701 3.7945 2.9285 2.7913 2.5048 1.7122 0.2065 -1.3797 -1.3797 -2.9997 -2.1528 -2.3797 -3.2267 -5.2267 -4.9997 -4.1528 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 12 13 13 15 16 17 18 11 14 11 12 14 15 16 17 19 18 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 322 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 00000371E07B300040000000000000000000000000016000000030000000000000000001C000001E04100000000C8CC5DE06B28792C81408A4032462440082F8A0612A380888B43EAC980D66A2A4B11B94302A64D011AAA807B0D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]-2-methyl-propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(3,4-dimethoxyphenyl)-2-thiazolyl]methyl]-2-methyl-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H22N2O2S/c1-16(2,3)17-9-15-18-12(10-21-15)11-6-7-13(19-4)14(8-11)20-5/h6-8,10,17H,9H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SQAXRYMLKDPRPL-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 2021.05.07 306.14019912 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H22N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NCC1=NC(=CS1)C2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NCC1=NC(=CS1)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 2021.05.07 306.14019912 21 0 0 0 0 0 0 0 1 -1