62545161 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 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 10 12 16 19 17 20 6 9 26 10 11 7 8 21 8 22 23 24 25 10 27 28 12 13 29 14 15 16 30 18 31 17 18 32 33 34 35 36 37 38 1 1 1 1 1 1 1 1 1 2 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 5.0981 2.866 4.5981 3.917 3.7891 3.3292 3.2247 2.4157 3.5103 4.0981 4.5981 5.4071 4.5981 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 3.9081 3.8207 2.9529 1.9697 2.069 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 1.2564 -3.2825 -4.2825 2.9789 0.3053 3.788 4.7825 4.1947 2.0654 1.2564 -0.2825 0.3053 -1.2825 -1.7825 -1.7825 -2.7825 -3.2825 -2.7825 -2.7825 -4.7825 4.0101 4.9534 5.3397 4.6254 3.6807 3.0437 2.4121 1.6194 0.1137 -1.4725 -1.4725 -3.0925 -2.2455 -2.4725 -3.3194 -5.3194 -5.0925 -4.2455 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 11 13 13 14 15 16 17 10 12 10 11 12 14 15 16 18 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 314 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 00000371E073300040000000000000000000180000016000000030000000000000000001C000001E04100000000C2CC5DE06B28792C81408A4032462440082F8A0612A380888B43EAC980D66A2A4B11B94302A64D011AAA807B0D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]cyclopropanamine 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]cyclopropanamine 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]cyclopropanamine 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]cyclopropanamine 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]cyclopropanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclopropyl-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18N2O2S/c1-18-13-6-3-10(7-14(13)19-2)12-9-20-15(17-12)8-16-11-4-5-11/h3,6-7,9,11,16H,4-5,8H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PACPTMUCBJEZLR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.10889899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=CSC(=N2)CNC3CC3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=CSC(=N2)CNC3CC3)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 2021.05.07 290.10889899 20 0 0 0 0 0 0 0 1 -1