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

C11H17N3O2 — CID 116808839

IUPAC1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1nc(N2CCCCCC2)no1
InChIInChI=1S/C11H17N3O2/c1-9(15)8-10-12-11(13-16-10)14-6-4-2-3-5-7-14/h2-8H2,1H3
InChIKeyUCNBNRGCNCNKPL-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.58
Rot. Bonds3

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

1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 116808839) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID116808839
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1nc(N2CCCCCC2)no1
InChIInChI=1S/C11H17N3O2/c1-9(15)8-10-12-11(13-16-10)14-6-4-2-3-5-7-14/h2-8H2,1H3
InChIKeyUCNBNRGCNCNKPL-UHFFFAOYSA-N
XLogP1.58
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 116808837
acetamide;[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 145151189
1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 116808754
1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)ethanone
CID 116808785
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116808997
3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 116808522
[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 83618709
O-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine
CID 116807957
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-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 116809007
N-[2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 116808047

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 116808839) is 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one is CC(=O)Cc1nc(N2CCCCCC2)no1.
What is the InChIKey of 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is UCNBNRGCNCNKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-9(15)8-10-12-11(13-16-10)14-6-4-2-3-5-7-14/h2-8H2,1H3.
What are the key properties of 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 223.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 116808839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).