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

C16H20N2O2 — CID 63345504

IUPAC4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(=O)C(c1nc(Cc2cccc(C)c2)no1)C(C)C
InChIInChI=1S/C16H20N2O2/c1-10(2)15(12(4)19)16-17-14(18-20-16)9-13-7-5-6-11(3)8-13/h5-8,10,15H,9H2,1-4H3
InChIKeyBCPMCUCSXBQTQG-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.30
Rot. Bonds5

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

4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 63345504) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID63345504
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(=O)C(c1nc(Cc2cccc(C)c2)no1)C(C)C
InChIInChI=1S/C16H20N2O2/c1-10(2)15(12(4)19)16-17-14(18-20-16)9-13-7-5-6-11(3)8-13/h5-8,10,15H,9H2,1-4H3
InChIKeyBCPMCUCSXBQTQG-UHFFFAOYSA-N
XLogP3.30
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965432
N,4-dimethyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63351247
ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate
CID 79481197
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540050
4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106524258
3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344301
2-methoxy-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 114144520
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63351206
4-methyl-3-(3-propyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63344414
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 66071503
4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 55202198
2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
CID 115080556

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 63345504) is 4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one is CC(=O)C(c1nc(Cc2cccc(C)c2)no1)C(C)C.
What is the InChIKey of 4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is BCPMCUCSXBQTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10(2)15(12(4)19)16-17-14(18-20-16)9-13-7-5-6-11(3)8-13/h5-8,10,15H,9H2,1-4H3.
What are the key properties of 4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 272.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 63345504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).