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

C12H18N4O2 — CID 106527519

IUPAC4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
SMILESN#CCC(O)Cc1nc(N2CCCCCC2)no1
InChIInChI=1S/C12H18N4O2/c13-6-5-10(17)9-11-14-12(15-18-11)16-7-3-1-2-4-8-16/h10,17H,1-5,7-9H2
InChIKeyIVNMDMGCFBPQBV-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.27
Rot. Bonds4

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

4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile (PubChem CID 106527519) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile.

Molecular Properties

Compound Name4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
PubChem CID106527519
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
SMILESN#CCC(O)Cc1nc(N2CCCCCC2)no1
InChIInChI=1S/C12H18N4O2/c13-6-5-10(17)9-11-14-12(15-18-11)16-7-3-1-2-4-8-16/h10,17H,1-5,7-9H2
InChIKeyIVNMDMGCFBPQBV-UHFFFAOYSA-N
XLogP1.27
TPSA86.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106527591
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116808997
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)acetonitrile
CID 106527584
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 116809007
3-methyl-4-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106527504
1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 116808915
3-methyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 116807044
N-methyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 116809152
[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 83618709
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 116809357
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 116809352

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
The IUPAC name of 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile (CID 106527519) is 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile.
What is the SMILES notation for 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
The canonical SMILES for 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile is N#CCC(O)Cc1nc(N2CCCCCC2)no1.
What is the InChIKey of 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
The InChIKey is IVNMDMGCFBPQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c13-6-5-10(17)9-11-14-12(15-18-11)16-7-3-1-2-4-8-16/h10,17H,1-5,7-9H2.
What are the key properties of 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile has a molecular weight of 250.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile is sourced from PubChem (CID 106527519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).