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

C13H20N4O — CID 106527510

IUPAC4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile
SMILESCC(CCC#N)c1nc(N2CCCCCC2)no1
InChIInChI=1S/C13H20N4O/c1-11(7-6-8-14)12-15-13(16-18-12)17-9-4-2-3-5-10-17/h11H,2-7,9-10H2,1H3
InChIKeyZCFURBQIWULNQX-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.86
Rot. Bonds4

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

4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile (PubChem CID 106527510) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile.

Molecular Properties

Compound Name4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile
PubChem CID106527510
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile
SMILESCC(CCC#N)c1nc(N2CCCCCC2)no1
InChIInChI=1S/C13H20N4O/c1-11(7-6-8-14)12-15-13(16-18-12)17-9-4-2-3-5-10-17/h11H,2-7,9-10H2,1H3
InChIKeyZCFURBQIWULNQX-UHFFFAOYSA-N
XLogP2.86
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)heptan-2-amine
CID 116807269
N-ethyl-2-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 116807179
2-methyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 116807285
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 116808114
(1R)-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 107565626
(1R)-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 104915584
3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)pentan-2-amine
CID 116809180
(1R)-1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 107565624
(1S)-3-methylsulfanyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 104909677
1-amino-1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 116806822
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 116807974
(1S)-N-methyl-1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 130563986

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The IUPAC name of 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile (CID 106527510) is 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile.
What is the SMILES notation for 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The canonical SMILES for 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile is CC(CCC#N)c1nc(N2CCCCCC2)no1.
What is the InChIKey of 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The InChIKey is ZCFURBQIWULNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-11(7-6-8-14)12-15-13(16-18-12)17-9-4-2-3-5-10-17/h11H,2-7,9-10H2,1H3.
What are the key properties of 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile has a molecular weight of 248.33 g/mol, XLogP of 2.86, 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]pentanenitrile is sourced from PubChem (CID 106527510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).