65719653 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 5 5 5 6 6 6 6 7 7 7 8 8 8 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 9 11 10 32 33 7 8 21 22 9 23 24 10 25 26 27 28 12 13 14 15 29 16 30 18 31 17 18 34 35 36 37 38 39 40 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 5.0981 2.866 4.5981 3.7891 3.1482 3.917 3.5103 3.3292 4.0981 3.736 4.5981 4.5981 5.4071 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 4.431 4.3477 2.9963 3.0796 2.8152 2.8986 4.25 4.1667 5.9967 3.1951 6.001 3.4004 2.5316 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 0.6092 -3.9297 -4.9297 -0.3419 4.8633 2.3317 1.4182 3.1407 0.6092 4.0543 -0.9297 -1.9297 -0.3419 -2.4297 -2.4297 -3.4297 -3.9297 -3.4297 -3.4297 -5.4297 1.985 2.7777 1.7649 0.9722 3.4874 2.6947 3.7076 4.5003 -0.5335 -2.1197 -2.1197 5.4297 4.7985 -3.7397 -2.8928 -3.1197 -3.9666 -5.9666 -5.7397 -4.8928 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 11 12 12 14 15 16 17 9 13 9 11 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 2021.05.07 281 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 00000371E073300040000000000000000000000000016000000030000000000000000001C000001E04100000000C0CC5DE06B28792481408A4032462440082F8A0612A380888B436AC980D26A2A4B11B84302A64D011AAA807B0D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]butan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3,4-dimethoxyphenyl)-2-thiazolyl]-1-butanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]butylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H20N2O2S/c1-18-13-7-6-11(9-14(13)19-2)12-10-20-15(17-12)5-3-4-8-16/h6-7,9-10H,3-5,8,16H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OZPFSMAPTLVTHC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 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 COC1=C(C=C(C=C1)C2=CSC(=N2)CCCCN)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=CSC(=N2)CCCCN)OC 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 0 0 0 0 0 0 0 1 -1