4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile

C16H18N4O — CID 61352527

IUPAC4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCC1CCCC(N)(c2noc(-c3ccc(C#N)cc3)n2)C1
InChIInChI=1S/C16H18N4O/c1-11-3-2-8-16(18,9-11)15-19-14(21-20-15)13-6-4-12(10-17)5-7-13/h4-7,11H,2-3,8-9,18H2,1H3
InChIKeyMWQISGGXKQRZGO-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.97
Rot. Bonds2

About 4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile

4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 61352527) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID61352527
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCC1CCCC(N)(c2noc(-c3ccc(C#N)cc3)n2)C1
InChIInChI=1S/C16H18N4O/c1-11-3-2-8-16(18,9-11)15-19-14(21-20-15)13-6-4-12(10-17)5-7-13/h4-7,11H,2-3,8-9,18H2,1H3
InChIKeyMWQISGGXKQRZGO-UHFFFAOYSA-N
XLogP2.97
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-methylcyclohexan-1-amine
CID 61352127
3-methyl-1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine
CID 102922589
1-[5-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylcyclohexan-1-amine
CID 62960296
1-[5-(2-bromo-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylcyclohexan-1-amine
CID 114560830
1-[5-(2-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylcyclohexan-1-amine
CID 107992737
1-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylcyclohexan-1-amine
CID 104639528
1-[5-(2,5-dimethylfuran-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylcyclohexan-1-amine
CID 61352732
1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-methylcyclohexan-1-amine
CID 43559385
3-methyl-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine
CID 43559629
1-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-3-methylcyclohexan-1-amine
CID 61352528
3-methyl-1-[5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352329
1-[5-(3-ethyl-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-methylcyclohexan-1-amine
CID 102811168

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 61352527) is 4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile is CC1CCCC(N)(c2noc(-c3ccc(C#N)cc3)n2)C1.
What is the InChIKey of 4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is MWQISGGXKQRZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-11-3-2-8-16(18,9-11)15-19-14(21-20-15)13-6-4-12(10-17)5-7-13/h4-7,11H,2-3,8-9,18H2,1H3.
What are the key properties of 4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-amino-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 61352527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).