4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

C12H19N3O2 — CID 116808837

IUPAC4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(N2CCCCCC2)no1
InChIInChI=1S/C12H19N3O2/c1-10(16)6-7-11-13-12(14-17-11)15-8-4-2-3-5-9-15/h2-9H2,1H3
InChIKeyBVAKUNKNCYAVFF-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.97
Rot. Bonds4

About 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 116808837) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID116808837
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(N2CCCCCC2)no1
InChIInChI=1S/C12H19N3O2/c1-10(16)6-7-11-13-12(14-17-11)15-8-4-2-3-5-9-15/h2-9H2,1H3
InChIKeyBVAKUNKNCYAVFF-UHFFFAOYSA-N
XLogP1.97
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 116808522
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 116808839
acetamide;[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 145151189
1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)ethanone
CID 116808785
N-[2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 116808047
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116808997
[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 83618709
1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 116808912
2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid
CID 116808513
1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 116808754
2-methyl-4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 116806750
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 116809007

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 116808837) is 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)CCc1nc(N2CCCCCC2)no1.
What is the InChIKey of 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is BVAKUNKNCYAVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-10(16)6-7-11-13-12(14-17-11)15-8-4-2-3-5-9-15/h2-9H2,1H3.
What are the key properties of 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 237.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 116808837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).