4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

C15H18N2O2S — CID 106849937

IUPAC4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCSc1ccc(-c2noc(C(C(C)=O)C(C)C)n2)cc1
InChIInChI=1S/C15H18N2O2S/c1-9(2)13(10(3)18)15-16-14(17-19-15)11-5-7-12(20-4)8-6-11/h5-9,13H,1-4H3
InChIKeyFWCFHRFXMYUOFU-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.79
Rot. Bonds5

About 4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 106849937) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID106849937
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCSc1ccc(-c2noc(C(C(C)=O)C(C)C)n2)cc1
InChIInChI=1S/C15H18N2O2S/c1-9(2)13(10(3)18)15-16-14(17-19-15)11-5-7-12(20-4)8-6-11/h5-9,13H,1-4H3
InChIKeyFWCFHRFXMYUOFU-UHFFFAOYSA-N
XLogP3.79
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 63344241
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 63344244
(1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106847309
1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106847341
3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106847414
4-methyl-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63344584
(1R)-2,2-dimethyl-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 106847396
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346487
(R)-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 106847418
(1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565672
4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106850702
4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63346626

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 106849937) is 4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CSc1ccc(-c2noc(C(C(C)=O)C(C)C)n2)cc1.
What is the InChIKey of 4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is FWCFHRFXMYUOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-9(2)13(10(3)18)15-16-14(17-19-15)11-5-7-12(20-4)8-6-11/h5-9,13H,1-4H3.
What are the key properties of 4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 290.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 106849937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).