63238479 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 9 9 9 10 10 11 12 13 13 15 16 16 17 17 18 19 19 19 14 18 11 16 12 16 6 7 26 14 17 8 20 21 9 22 23 10 13 14 24 25 11 27 12 15 15 28 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 1 2 1 1 1 1 2 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 2.6691 10.5911 10.5911 6.1808 3.4782 7.0468 5.3147 7.9128 4.4487 8.7788 9.6448 9.6448 7.9128 3.5827 8.7788 11.1747 2.5 2 2.0933 7.4453 6.6482 5.7133 4.9162 4.0502 4.8472 6.1808 8.7788 7.3759 8.7788 11.6356 11.6356 1.3834 2.6597 1.8411 1.5269 -0.4647 -0.2533 -1.8627 -0.558 0.9365 -0.058 -0.058 -0.558 -0.558 -0.058 -0.558 -1.558 -1.558 -0.058 -2.058 -1.058 1.1444 0.2784 2.058 0.417 0.417 0.417 0.417 -1.0329 -1.0329 -1.178 0.562 -1.868 -2.678 -1.4727 -0.6433 0.2136 2.3102 2.6244 1.8058 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 8 8 10 11 12 13 17 14 18 14 17 10 13 11 12 15 15 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 293 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073300040000000000000000000000000016240000030000000000000004801C000001E04100000000C0CC5DE07B28F92C81408A4032462440082F8A0612A380888943EAC881D2622A4F11BA4302A64D011AEA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-2-(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)-2-(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)-2-(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)-2-(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)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-methylthiazol-2-yl)ethyl-piperonyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2O2S/c1-10-8-19-14(16-10)4-5-15-7-11-2-3-12-13(6-11)18-9-17-12/h2-3,6,8,15H,4-5,7,9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VIAKDZVTVQVERZ-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)CCNCC2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)CCNCC2=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 0 0 0 0 0 0 0 1 -1