3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile

C16H17N5O2 — CID 110419177

IUPAC3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile
SMILESCCc1nnc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)o1
InChIInChI=1S/C16H17N5O2/c1-2-14-18-19-16(23-14)21-8-6-20(7-9-21)15(22)13-5-3-4-12(10-13)11-17/h3-5,10H,2,6-9H2,1H3
InChIKeyDAZGIMSZPFKBET-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.47
Rot. Bonds3

About 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile

3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile (PubChem CID 110419177) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile
PubChem CID110419177
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile
SMILESCCc1nnc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)o1
InChIInChI=1S/C16H17N5O2/c1-2-14-18-19-16(23-14)21-8-6-20(7-9-21)15(22)13-5-3-4-12(10-13)11-17/h3-5,10H,2,6-9H2,1H3
InChIKeyDAZGIMSZPFKBET-UHFFFAOYSA-N
XLogP1.47
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 110603084
3H-benzimidazol-5-yl-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]methanone
CID 110665132
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 110419180
3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122342900
3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
CID 110818216
3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122336697
3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile
CID 9254489
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
2-[4-(3-cyanobenzoyl)piperazin-1-yl]benzamide
CID 57002427
3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
CID 63656587

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile (CID 110419177) is 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile is CCc1nnc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)o1.
What is the InChIKey of 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is DAZGIMSZPFKBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-2-14-18-19-16(23-14)21-8-6-20(7-9-21)15(22)13-5-3-4-12(10-13)11-17/h3-5,10H,2,6-9H2,1H3.
What are the key properties of 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 311.35 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 110419177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).