64543489 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 9 9 9 10 10 10 11 12 13 13 14 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 11 12 17 20 18 21 6 7 23 8 11 8 9 22 10 24 25 12 26 27 28 14 29 30 13 31 15 16 32 33 34 17 35 19 36 18 19 37 38 39 40 41 42 43 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 6 4 8 9 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 5.4071 2.866 4.5981 3.917 3.7891 3.5103 3.3292 4.0981 2.5158 3.736 4.5981 5.0981 4.5981 3.1482 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 3.1459 4.5336 2.8152 2.8986 2.451 1.8992 2.5806 4.25 4.1667 5.4625 3.6498 2.7838 2.6466 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 -0.0587 -3.6465 -4.6465 2.6149 -0.0587 1.7014 3.4239 0.8924 1.5968 4.3375 -0.6465 0.8924 -1.6465 5.1465 -2.1465 -2.1465 -3.1465 -3.6465 -3.1465 -3.1465 -5.1465 2.203 2.6797 3.7706 2.9779 2.2134 1.532 0.9802 3.9908 4.7835 1.3939 5.5109 5.6481 4.7821 -1.8365 -1.8365 -3.4565 -2.6096 -2.8365 -3.6834 -5.6834 -5.4565 -4.6096 8 8 8 8 3 8 8 8 8 8 8 8 1 1 5 5 6 8 13 13 15 16 17 18 11 12 8 11 9 12 15 16 17 19 18 19 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 00000371E07B300040000000000000000000000000016000000030000000000000000001C000001E04100000000C2CC5DE06B28792C81408A4032462440082F8A0612A380888B43EAC980D66A2A4B11B94302A64D011AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]ethyl]propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]ethyl]-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]ethyl-propyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H22N2O2S/c1-5-8-17-11(2)13-10-21-16(18-13)12-6-7-14(19-3)15(9-12)20-4/h6-7,9-11,17H,5,8H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RZZDUZFHODZADS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 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 CCCNC(C)C1=CSC(=N1)C2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(C)C1=CSC(=N1)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