2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine

C13H17N3O2S — CID 106109420

IUPAC2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
SMILESCCSc1ccc(-c2noc(C(CN)OC)n2)cc1
InChIInChI=1S/C13H17N3O2S/c1-3-19-10-6-4-9(5-7-10)12-15-13(18-16-12)11(8-14)17-2/h4-7,11H,3,8,14H2,1-2H3
InChIKeyABRQQUUQPDMJTG-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.49
Rot. Bonds6

About 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine

2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine (PubChem CID 106109420) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine.

Molecular Properties

Compound Name2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
PubChem CID106109420
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
SMILESCCSc1ccc(-c2noc(C(CN)OC)n2)cc1
InChIInChI=1S/C13H17N3O2S/c1-3-19-10-6-4-9(5-7-10)12-15-13(18-16-12)11(8-14)17-2/h4-7,11H,3,8,14H2,1-2H3
InChIKeyABRQQUUQPDMJTG-UHFFFAOYSA-N
XLogP2.49
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 106850000
(1R)-1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565674
3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 106850058
(1R)-1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106847546
5-chloro-3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazole
CID 106849376
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96663539
3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 106847684
2-methoxy-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109335
5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole
CID 71618661
2-amino-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66167737
2-[3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 106109412
2-methoxy-2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109204

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
The IUPAC name of 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine (CID 106109420) is 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine.
What is the SMILES notation for 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
The canonical SMILES for 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine is CCSc1ccc(-c2noc(C(CN)OC)n2)cc1.
What is the InChIKey of 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
The InChIKey is ABRQQUUQPDMJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-19-10-6-4-9(5-7-10)12-15-13(18-16-12)11(8-14)17-2/h4-7,11H,3,8,14H2,1-2H3.
What are the key properties of 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine has a molecular weight of 279.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine is sourced from PubChem (CID 106109420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).