64435575 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 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 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 11 13 17 20 18 21 9 10 29 11 12 7 8 9 22 8 23 24 25 26 27 28 11 30 31 13 14 32 15 16 17 33 19 34 18 19 35 36 37 38 39 40 41 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 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 5.0981 2.866 4.5981 3.917 3.7891 3.736 4.545 3.6314 3.3292 3.5103 4.0981 4.5981 5.4071 4.5981 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 4.2178 4.991 4.8917 3.7814 3.013 2.8152 2.8986 4.5336 2.9963 3.0796 5.9967 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 0.7996 -3.7392 -4.7392 2.5222 -0.1515 4.2447 4.8325 5.2392 3.3312 1.6086 0.7996 -0.7392 -0.1515 -1.7392 -2.2392 -2.2392 -3.2392 -3.7392 -3.2392 -3.2392 -5.2392 3.8545 4.4018 5.3465 5.8408 5.2825 3.6779 2.8852 2.587 1.9553 1.1626 -0.343 -1.9292 -1.9292 -3.5492 -2.7023 -2.9292 -3.7762 -5.7762 -5.5492 -4.7023 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 12 14 14 15 16 17 18 11 13 11 12 13 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 2021.05.07 327 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 00000371E07B300040000000000000000000180000016000000030000000000000000001C000001E04100000000D0CC5DE06B28792C81408A4032462440082F8A0612A380888B43EAC980D66A2A4B11B94302A64D011AAA807B0D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-cyclopropyl-N-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-cyclopropyl-N-[[4-(3,4-dimethoxyphenyl)-2-thiazolyl]methyl]methanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-cyclopropyl-<I>N</I>-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-cyclopropyl-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-cyclopropyl-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclopropylmethyl-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H20N2O2S/c1-19-14-6-5-12(7-15(14)20-2)13-10-21-16(18-13)9-17-8-11-3-4-11/h5-7,10-11,17H,3-4,8-9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HFTNRLXKKVECDX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=CSC(=N2)CNCC3CC3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=CSC(=N2)CNCC3CC3)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 2021.05.07 304.12454906 21 0 0 0 0 0 0 0 1 -1