3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile

C16H25N3O — CID 106524922

IUPAC3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCC(CC#N)Cc1nc(C2CCC(C(C)C)CC2)no1
InChIInChI=1S/C16H25N3O/c1-11(2)13-4-6-14(7-5-13)16-18-15(20-19-16)10-12(3)8-9-17/h11-14H,4-8,10H2,1-3H3
InChIKeyDWGCPXIJNNVSMQ-UHFFFAOYSA-N
MW275.40 g/mol
LogP4.09
Rot. Bonds5

About 3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile

3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile (PubChem CID 106524922) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile
PubChem CID106524922
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCC(CC#N)Cc1nc(C2CCC(C(C)C)CC2)no1
InChIInChI=1S/C16H25N3O/c1-11(2)13-4-6-14(7-5-13)16-18-15(20-19-16)10-12(3)8-9-17/h11-14H,4-8,10H2,1-3H3
InChIKeyDWGCPXIJNNVSMQ-UHFFFAOYSA-N
XLogP4.09
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526317
1-cyclopropyl-2-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 65401397
1-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 65401192
N-methyl-1-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 65401601
1-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 65401399
3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525888
4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106525786
2-methyl-3-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 81072757
N-[[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 65424237
3-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-2-methylpropanenitrile
CID 106526000
N-methyl-2-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 65422879
3-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523800

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The IUPAC name of 3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile (CID 106524922) is 3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile.
What is the SMILES notation for 3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The canonical SMILES for 3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile is CC(CC#N)Cc1nc(C2CCC(C(C)C)CC2)no1.
What is the InChIKey of 3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The InChIKey is DWGCPXIJNNVSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-11(2)13-4-6-14(7-5-13)16-18-15(20-19-16)10-12(3)8-9-17/h11-14H,4-8,10H2,1-3H3.
What are the key properties of 3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile has a molecular weight of 275.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile is sourced from PubChem (CID 106524922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).