N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C13H17N3O3S — CID 80624392

IUPACN-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2cc(OC)cc(OC)c2)s1
InChIInChI=1S/C13H17N3O3S/c1-4-14-8-12-15-16-13(20-12)19-11-6-9(17-2)5-10(7-11)18-3/h5-7,14H,4,8H2,1-3H3
InChIKeyLOOXLPNKOFTESV-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.46
Rot. Bonds7

About N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80624392) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80624392
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2cc(OC)cc(OC)c2)s1
InChIInChI=1S/C13H17N3O3S/c1-4-14-8-12-15-16-13(20-12)19-11-6-9(17-2)5-10(7-11)18-3/h5-7,14H,4,8H2,1-3H3
InChIKeyLOOXLPNKOFTESV-UHFFFAOYSA-N
XLogP2.46
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80624392) is N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(Oc2cc(OC)cc(OC)c2)s1.
What is the InChIKey of N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is LOOXLPNKOFTESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-4-14-8-12-15-16-13(20-12)19-11-6-9(17-2)5-10(7-11)18-3/h5-7,14H,4,8H2,1-3H3.
What are the key properties of N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 295.36 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80624392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).