3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile

C16H19N7O — CID 130468608

IUPAC3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2noc(C3CCN(c4ncccn4)CC3)n2)C1
InChIInChI=1S/C16H19N7O/c17-11-22-7-2-13(10-22)14-20-15(24-21-14)12-3-8-23(9-4-12)16-18-5-1-6-19-16/h1,5-6,12-13H,2-4,7-10H2
InChIKeyVELGHGUUDKIKKG-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.51
Rot. Bonds3

About 3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile

3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile (PubChem CID 130468608) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
PubChem CID130468608
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2noc(C3CCN(c4ncccn4)CC3)n2)C1
InChIInChI=1S/C16H19N7O/c17-11-22-7-2-13(10-22)14-20-15(24-21-14)12-3-8-23(9-4-12)16-18-5-1-6-19-16/h1,5-6,12-13H,2-4,7-10H2
InChIKeyVELGHGUUDKIKKG-UHFFFAOYSA-N
XLogP1.51
TPSA94.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile (CID 130468608) is 3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile is N#CN1CCC(c2noc(C3CCN(c4ncccn4)CC3)n2)C1.
What is the InChIKey of 3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The InChIKey is VELGHGUUDKIKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O/c17-11-22-7-2-13(10-22)14-20-15(24-21-14)12-3-8-23(9-4-12)16-18-5-1-6-19-16/h1,5-6,12-13H,2-4,7-10H2.
What are the key properties of 3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile has a molecular weight of 325.38 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130468608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).