62797061 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 9 9 9 11 11 12 12 13 14 14 16 16 16 17 17 18 19 19 19 20 20 20 21 21 21 10 18 13 20 15 21 6 9 25 10 17 7 8 22 10 23 24 11 12 16 26 27 13 28 14 29 15 15 30 31 32 33 18 19 34 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 4 7 8 22 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 41 42 43 6.2731 2.866 4.5981 3.732 4.6551 4.5981 5.4641 4.5981 2.866 5.4641 3.732 5.4641 3.732 5.4641 4.5981 2 4.9641 5.9641 4.3763 2 5.4641 4.5981 5.6762 6.0747 3.732 2.4675 3.2646 3.1951 6.001 6.001 2.31 1.4631 1.69 6.3285 4.8779 4.0119 3.8747 2.31 1.4631 1.69 5.1541 6.001 5.7741 2.4139 -2.6739 -3.6739 0.8261 2.4139 0.3261 0.8261 -0.6739 0.3261 1.8261 -1.1739 -1.1739 -2.1739 -2.1739 -2.6739 0.8261 3.3649 3.3649 4.1739 -2.1739 -4.1739 0.9461 0.2435 0.9337 1.4461 -0.1489 -0.1489 -0.8639 -0.8639 -2.4839 1.363 1.1361 0.2891 3.8665 4.5384 4.6755 3.8095 -1.637 -1.8639 -2.7109 -4.7109 -4.4839 -3.637 8 8 8 8 3 8 8 8 8 8 8 8 1 1 5 5 6 8 8 11 12 13 14 17 10 18 10 17 7 11 12 13 14 15 15 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 306 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 00000371E07B300040000000000000000000000000016000000030000000000000000001C000001E04100000000C2CC5DE06B28792C81408A4032462440082F8A0612A380888943EAC880D2622A4F11B84302A64D011AAA807B0D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethoxyphenyl)-N-ethyl-2-(4-methylthiazol-2-yl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethoxyphenyl)-N-ethyl-2-(4-methyl-2-thiazolyl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethoxyphenyl)-<I>N</I>-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethoxyphenyl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethoxyphenyl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(3,4-dimethoxyphenyl)-2-(4-methylthiazol-2-yl)ethyl]-ethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H22N2O2S/c1-5-17-13(9-16-18-11(2)10-21-16)12-6-7-14(19-3)15(8-12)20-4/h6-8,10,13,17H,5,9H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XMMLXSKRWBFNLY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 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 CCNC(CC1=NC(=CS1)C)C2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(CC1=NC(=CS1)C)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 1 0 1 0 0 0 0 1 -1