61281850 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 9 9 9 10 10 10 11 11 11 13 13 14 15 16 16 17 18 19 19 12 17 13 19 14 19 6 7 23 8 12 10 11 20 8 21 22 17 12 15 16 24 25 26 27 28 29 14 15 18 30 18 31 32 33 34 35 1 1 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 2 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 4.9716 9.4295 9.4295 3.4013 5.7807 2.9945 4.3958 4.8025 6.7512 2 3.5823 5.8852 8.4833 8.4833 7.6172 6.7512 4.3025 7.6172 10.0131 3.6111 4.9974 4.3525 3.0368 2.0648 1.3834 1.9352 4.0839 3.9467 3.0807 7.6172 6.2143 3.6859 7.6172 10.474 10.474 -1.3783 -1.1668 -2.7763 1.249 0.023 2.1625 1.1444 0.2309 -1.4715 2.267 2.9715 -0.9715 -1.4715 -2.4715 -0.9715 -2.4715 -0.6351 -2.9715 -1.9715 2.0977 1.2944 1.7629 0.7474 2.8836 2.3319 1.6504 2.6071 3.4731 3.336 -0.3515 -2.7815 -0.6999 -3.5915 -2.3863 -1.5568 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 8 9 9 13 13 14 16 12 17 8 12 17 15 16 14 15 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 303 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 00000371E073300040000000000000000000000000016240000030000000000000004801C000001E04100000000C2CC5DE07B28F92C81408A4032462440082F8A0612A380888B43EAC981D66A2A4B11BB4302A64D011AEA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]methyl]propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]methyl]-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzodioxol-5-yl)thiazol-4-yl]methyl-isopropyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2O2S/c1-9(2)15-6-11-7-19-14(16-11)10-3-4-12-13(5-10)18-8-17-12/h3-5,7,9,15H,6,8H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RHRAFHBUOFXSER-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 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 CC(C)NCC1=CSC(=N1)C2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NCC1=CSC(=N1)C2=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