64542686 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 8 8 8 9 9 9 11 11 12 12 12 13 14 15 16 16 17 17 17 18 18 19 20 20 20 10 15 11 17 13 18 6 12 22 7 10 7 9 21 15 10 14 16 23 24 25 13 14 20 26 27 19 28 29 19 30 18 31 32 33 34 35 36 37 38 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 4 7 9 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 4.9716 9.3772 9.3772 3.4013 5.7807 4.3958 4.8025 6.7512 4.9836 5.8852 8.4833 2.9945 8.4833 7.6172 4.3025 6.7512 10.2833 10.2833 7.6172 2 4.1436 3.0368 4.482 5.348 5.4852 2.9513 3.5961 7.6172 3.6859 6.2143 10.4923 10.8941 10.8941 10.4923 7.6172 1.9352 1.3834 2.0648 1.0087 0.5673 2.6366 -1.6186 -0.3926 -1.514 -0.6005 1.102 -2.323 0.602 1.102 -2.5321 2.102 0.602 0.2656 2.102 1.0811 2.1228 2.602 -2.6366 -2.0804 -1.117 -2.6875 -2.8246 -1.9586 -3.1506 -2.6821 -0.018 0.3304 2.412 0.4975 1.1872 2.0167 2.7065 3.222 -2.02 -2.7014 -3.2532 8 8 8 8 3 8 8 8 8 8 8 8 1 1 5 5 6 7 8 8 11 11 13 16 10 15 7 10 9 15 14 16 13 14 19 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 318 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073300040000000000000000000000000016000000034400000000000000091C000001E04100000000C2CE5DE06B28792C81408A4032462440082F8A0612A380888B43EAC980D66A2A4B11B96382AE4D011AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)thiazol-4-yl]-N-ethyl-ethanamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiazolyl]-N-ethylethanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-<I>N</I>-ethylethanamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-ethylethanamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-ethyl-ethanamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)thiazol-4-yl]ethyl-ethyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H18N2O2S/c1-3-16-10(2)12-9-20-15(17-12)11-4-5-13-14(8-11)19-7-6-18-13/h4-5,8-10,16H,3,6-7H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WODWTDGOBCCHQX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 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 2019.06.18 C15H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC(C)C1=CSC(=N1)C2=CC3=C(C=C2)OCCO3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC(C)C1=CSC(=N1)C2=CC3=C(C=C2)OCCO3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.10889899 20 1 0 1 0 0 0 0 1 -1