64544107 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 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 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 15 16 17 17 18 18 18 19 19 20 21 21 21 12 13 14 18 15 19 6 8 23 7 12 7 9 22 13 10 24 25 26 27 28 21 29 30 12 16 17 31 15 16 20 32 20 33 19 34 35 36 37 38 39 40 41 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 4 7 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 5.3784 9.784 9.784 3.808 6.1874 4.8025 5.2092 3.4013 5.3903 2.4067 7.158 6.2919 4.7092 8.89 8.89 8.024 7.158 10.69 10.69 8.024 2 4.4381 3.4436 3.358 4.0028 4.8887 5.7547 5.8919 2.45 1.8052 4.0926 8.024 6.621 10.8991 11.3009 11.3009 10.8991 8.024 1.4336 1.7478 2.5664 1.4655 1.0241 3.0934 -1.1618 0.0642 -1.0572 -0.1437 -2.0753 -1.8663 -2.1798 1.5587 1.0587 0.7223 1.5587 2.5587 1.0587 2.5587 1.5379 2.5795 3.0587 -3.0934 -0.5557 -0.6602 -2.6938 -2.2253 -2.2307 -2.3678 -1.5018 -1.5614 -2.0299 0.7871 0.4387 2.8687 0.9542 1.644 2.4735 3.1632 3.6787 -2.8412 -3.6598 -3.3456 8 8 8 8 3 8 8 8 8 8 8 8 1 1 5 5 6 7 11 11 14 14 15 17 12 13 7 12 9 13 16 17 15 16 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 331 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B300040000000000000000000000000016000000034400000000000000091C000001E04100000000C2CE5DE06B28792C81408A4032462440082F8A0612A380888B43EAC980D66A2A4B11B96382AE4D011AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)thiazol-4-yl]ethyl]propan-1-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiazolyl]ethyl]-1-propanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]ethyl]propan-1-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]ethyl]propan-1-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]ethyl]propan-1-amine 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-propyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H20N2O2S/c1-3-6-17-11(2)13-10-21-16(18-13)12-4-5-14-15(9-12)20-8-7-19-14/h4-5,9-11,17H,3,6-8H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FIGMUAZEJJJBEM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCNC(C)C1=CSC(=N1)C2=CC3=C(C=C2)OCCO3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCNC(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 2021.05.07 304.12454906 21 1 0 1 0 0 0 0 1 -1