62646240 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 10 10 10 11 11 12 12 13 14 14 15 15 16 17 18 19 19 19 20 20 20 9 13 16 19 17 20 6 29 30 9 11 7 8 21 9 22 23 10 24 25 26 27 28 12 13 14 15 31 16 32 18 33 17 18 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 2 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 6 4 7 8 21 3 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 5.0981 2.866 4.5981 3.3292 3.7891 3.917 3.5103 4.9116 4.0981 5.3183 4.5981 4.5981 5.4071 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 4.1692 2.9963 3.0796 4.8683 5.5131 5.8847 5.5705 4.7519 3.5814 2.7126 5.9967 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 1.4704 -3.0684 -4.0684 4.002 0.5194 3.193 2.2795 3.2975 1.4704 4.2111 -0.0684 -1.0684 0.5194 -1.5684 -1.5684 -2.5684 -3.0684 -2.5684 -2.5684 -4.5684 3.7594 2.6262 1.8335 2.679 3.1475 3.9589 4.7775 4.4633 4.5684 3.9372 0.3278 -1.2584 -1.2584 -2.8784 -2.0315 -2.2584 -3.1054 -5.1053 -4.8784 -4.0315 8 8 8 8 3 8 8 8 8 8 8 8 1 1 5 5 6 11 12 12 14 15 16 17 9 13 9 11 4 13 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 2021.05.07 293 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 00000371E073300040000000000000000000000000016000000030000000000000000001C000001E04100000000C2CC5DE06B28792481408A4032462440082F8A0612A380888B436AC980D26A2A4F11B84302A64D011AAA807B0D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]butan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3,4-dimethoxyphenyl)-2-thiazolyl]-2-butanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]propylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H20N2O2S/c1-4-11(16)8-15-17-12(9-20-15)10-5-6-13(18-2)14(7-10)19-3/h5-7,9,11H,4,8,16H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZNMHHVYEXJJFDV-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 CCC(CC1=NC(=CS1)C2=CC(=C(C=C2)OC)OC)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC1=NC(=CS1)C2=CC(=C(C=C2)OC)OC)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.12454906 20 1 0 1 0 0 0 0 1 -1