1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one

C14H16N2O2 — CID 63346618

IUPAC1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one
SMILESCCCC(=O)Cc1nc(Cc2ccccc2)no1
InChIInChI=1S/C14H16N2O2/c1-2-6-12(17)10-14-15-13(16-18-14)9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyKGGAMCKLZQSDHY-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.57
Rot. Bonds6

About 1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one

1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one (PubChem CID 63346618) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one
PubChem CID63346618
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one
SMILESCCCC(=O)Cc1nc(Cc2ccccc2)no1
InChIInChI=1S/C14H16N2O2/c1-2-6-12(17)10-14-15-13(16-18-14)9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyKGGAMCKLZQSDHY-UHFFFAOYSA-N
XLogP2.57
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344251
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344195
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346845
1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344252
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344884
1-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63344511
1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345065
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methylacetamide
CID 43663077
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 66066325
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid
CID 43471044
N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methylsulfanylpropanamide
CID 118781230
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63345558

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one?
The IUPAC name of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one (CID 63346618) is 1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one.
What is the SMILES notation for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one?
The canonical SMILES for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one is CCCC(=O)Cc1nc(Cc2ccccc2)no1.
What is the InChIKey of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one?
The InChIKey is KGGAMCKLZQSDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-6-12(17)10-14-15-13(16-18-14)9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one?
1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one has a molecular weight of 244.29 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one is sourced from PubChem (CID 63346618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).