64482355 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 16 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 19 19 19 9 18 12 16 14 16 6 7 23 9 17 9 10 20 8 21 22 11 13 24 25 26 12 27 14 15 28 15 29 30 31 18 19 32 33 34 35 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 2 1 1 1 1 1 2 1 1 1 1 1 6 4 9 10 20 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 4.4727 10.7196 10.7196 6.3092 3.6636 5.4432 7.1753 8.0413 4.5772 5.4432 8.9073 9.7734 8.0413 9.7734 8.9073 11.3032 2.9945 3.4945 2 5.4432 7.5738 6.7768 6.3092 6.0632 5.4432 4.8232 8.9073 7.5044 8.9073 11.764 11.764 3.2424 2.0648 1.3834 1.9352 -0.9945 0.3047 -1.3047 -0 0.4067 0.5 0.5 0 -0 1.5 0.5 0 -1 -1 -1.5 -0.5 -0.3364 -1.2024 -0.2319 -0.12 0.9749 0.9749 -0.62 1.5 2.12 1.5 1.12 -1.31 -2.12 -0.9147 -0.0853 -1.7688 0.3847 -0.1671 -0.8485 8 8 8 8 3 8 8 8 8 8 8 8 1 1 5 5 6 8 8 11 12 13 14 17 9 18 9 17 10 11 13 12 14 15 15 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 305 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073300040000000000000000000000000016240000030000000000000004801C000001E04100000000C2CC5DE07B28F92C81408A4032462440082F8A0612A380888943EAC881D6622A4B11BB4302A64D011AEA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylthiazol-2-yl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methyl-2-thiazolyl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1,3-benzodioxol-5-ylmethyl)-1-(4-methyl-1,3-thiazol-2-yl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methyl-1,3-thiazol-2-yl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methyl-1,3-thiazol-2-yl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-methylthiazol-2-yl)ethyl-piperonyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2O2S/c1-9-7-19-14(16-9)10(2)15-6-11-3-4-12-13(5-11)18-8-17-12/h3-5,7,10,15H,6,8H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BMTPJRNVYXGTEK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.09324893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)C(C)NCC2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)C(C)NCC2=CC3=C(C=C2)OCO3 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 2021.05.07 276.09324893 19 1 0 1 0 0 0 0 1 -1