N-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine

C16H20N2O3S — CID 96536735

IUPACN-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine
SMILESCCO[C@H](C)c1nc(CNc2cccc3c2OCCO3)cs1
InChIInChI=1S/C16H20N2O3S/c1-3-19-11(2)16-18-12(10-22-16)9-17-13-5-4-6-14-15(13)21-8-7-20-14/h4-6,10-11,17H,3,7-9H2,1-2H3/t11-/m1/s1
InChIKeyACVLYWDFFXMDAT-LLVKDONJSA-N
MW320.41 g/mol
LogP3.62
Rot. Bonds6

About N-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine

N-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine (PubChem CID 96536735) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is N-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine.

Molecular Properties

Compound NameN-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine
PubChem CID96536735
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC NameN-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine
SMILESCCO[C@H](C)c1nc(CNc2cccc3c2OCCO3)cs1
InChIInChI=1S/C16H20N2O3S/c1-3-19-11(2)16-18-12(10-22-16)9-17-13-5-4-6-14-15(13)21-8-7-20-14/h4-6,10-11,17H,3,7-9H2,1-2H3/t11-/m1/s1
InChIKeyACVLYWDFFXMDAT-LLVKDONJSA-N
XLogP3.62
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine?
The IUPAC name of N-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine (CID 96536735) is N-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine.
What is the SMILES notation for N-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine?
The canonical SMILES for N-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine is CCO[C@H](C)c1nc(CNc2cccc3c2OCCO3)cs1.
What is the InChIKey of N-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine?
The InChIKey is ACVLYWDFFXMDAT-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-19-11(2)16-18-12(10-22-16)9-17-13-5-4-6-14-15(13)21-8-7-20-14/h4-6,10-11,17H,3,7-9H2,1-2H3/t11-/m1/s1.
What are the key properties of N-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine?
N-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine has a molecular weight of 320.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine is sourced from PubChem (CID 96536735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).