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

C16H20N6O — CID 36638093

IUPAC2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCC(C)c1noc(CN2CCN(c3cc(C#N)ccn3)CC2)n1
InChIInChI=1S/C16H20N6O/c1-12(2)16-19-15(23-20-16)11-21-5-7-22(8-6-21)14-9-13(10-17)3-4-18-14/h3-4,9,12H,5-8,11H2,1-2H3
InChIKeySSXLJRQKSHNDRE-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.78
Rot. Bonds4

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

2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 36638093) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID36638093
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCC(C)c1noc(CN2CCN(c3cc(C#N)ccn3)CC2)n1
InChIInChI=1S/C16H20N6O/c1-12(2)16-19-15(23-20-16)11-21-5-7-22(8-6-21)14-9-13(10-17)3-4-18-14/h3-4,9,12H,5-8,11H2,1-2H3
InChIKeySSXLJRQKSHNDRE-UHFFFAOYSA-N
XLogP1.78
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 36638093) is 2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is CC(C)c1noc(CN2CCN(c3cc(C#N)ccn3)CC2)n1.
What is the InChIKey of 2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is SSXLJRQKSHNDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-12(2)16-19-15(23-20-16)11-21-5-7-22(8-6-21)14-9-13(10-17)3-4-18-14/h3-4,9,12H,5-8,11H2,1-2H3.
What are the key properties of 2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 312.38 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 36638093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).