1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile

C11H17N5O — CID 79085368

IUPAC1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile
SMILESCC(C)c1noc(CN2CCNCC2C#N)n1
InChIInChI=1S/C11H17N5O/c1-8(2)11-14-10(17-15-11)7-16-4-3-13-6-9(16)5-12/h8-9,13H,3-4,6-7H2,1-2H3
InChIKeyZXBQQEMEWAIBCH-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.49
Rot. Bonds3

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

1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile (PubChem CID 79085368) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile
PubChem CID79085368
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile
SMILESCC(C)c1noc(CN2CCNCC2C#N)n1
InChIInChI=1S/C11H17N5O/c1-8(2)11-14-10(17-15-11)7-16-4-3-13-6-9(16)5-12/h8-9,13H,3-4,6-7H2,1-2H3
InChIKeyZXBQQEMEWAIBCH-UHFFFAOYSA-N
XLogP0.49
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile (CID 79085368) is 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile is CC(C)c1noc(CN2CCNCC2C#N)n1.
What is the InChIKey of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile?
The InChIKey is ZXBQQEMEWAIBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-8(2)11-14-10(17-15-11)7-16-4-3-13-6-9(16)5-12/h8-9,13H,3-4,6-7H2,1-2H3.
What are the key properties of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile?
1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile has a molecular weight of 235.29 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).