2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine

C13H17N3O2S — CID 104633922

IUPAC2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCCOCC(N)c1noc(CSc2ccccc2)n1
InChIInChI=1S/C13H17N3O2S/c1-2-17-8-11(14)13-15-12(18-16-13)9-19-10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3
InChIKeyNYCSOZJPCGGRCN-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.40
Rot. Bonds7

About 2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine

2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 104633922) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID104633922
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCCOCC(N)c1noc(CSc2ccccc2)n1
InChIInChI=1S/C13H17N3O2S/c1-2-17-8-11(14)13-15-12(18-16-13)9-19-10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3
InChIKeyNYCSOZJPCGGRCN-UHFFFAOYSA-N
XLogP2.40
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633193
2-ethoxy-1-[5-(2-ethoxyethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633999
2-ethoxy-1-[5-(2,3,3-trimethylbutyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 113435450
2-ethoxy-1-(5-heptyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 113435433
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-propoxyethanamine
CID 104634245
2-ethoxy-1-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633864
2-ethoxy-1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 113435421
1-ethoxy-3-phenylsulfanylpropan-2-amine
CID 79573957
2-ethoxy-1-[5-(3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633955
1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-phenylpropan-1-amine
CID 62880091
2-ethoxy-1-[5-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104634060
1-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 104634129

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of 2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine (CID 104633922) is 2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for 2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for 2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine is CCOCC(N)c1noc(CSc2ccccc2)n1.
What is the InChIKey of 2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is NYCSOZJPCGGRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-2-17-8-11(14)13-15-12(18-16-13)9-19-10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3.
What are the key properties of 2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine?
2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 279.36 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 104633922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).