4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile

C16H16N4 — CID 170632861

IUPAC4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2CC(c3cnccn3)CCN2)cc1
InChIInChI=1S/C16H16N4/c17-10-12-1-3-13(4-2-12)15-9-14(5-6-19-15)16-11-18-7-8-20-16/h1-4,7-8,11,14-15,19H,5-6,9H2/t14?,15-/m0/s1
InChIKeyKJNOBOIRAQUGEO-LOACHALJSA-N
MW264.33 g/mol
LogP2.56
Rot. Bonds2

About 4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile

4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile (PubChem CID 170632861) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile
PubChem CID170632861
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2CC(c3cnccn3)CCN2)cc1
InChIInChI=1S/C16H16N4/c17-10-12-1-3-13(4-2-12)15-9-14(5-6-19-15)16-11-18-7-8-20-16/h1-4,7-8,11,14-15,19H,5-6,9H2/t14?,15-/m0/s1
InChIKeyKJNOBOIRAQUGEO-LOACHALJSA-N
XLogP2.56
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile?
The IUPAC name of 4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile (CID 170632861) is 4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile?
The canonical SMILES for 4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile is N#Cc1ccc([C@@H]2CC(c3cnccn3)CCN2)cc1.
What is the InChIKey of 4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile?
The InChIKey is KJNOBOIRAQUGEO-LOACHALJSA-N. The full InChI is InChI=1S/C16H16N4/c17-10-12-1-3-13(4-2-12)15-9-14(5-6-19-15)16-11-18-7-8-20-16/h1-4,7-8,11,14-15,19H,5-6,9H2/t14?,15-/m0/s1.
What are the key properties of 4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile?
4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-pyrazin-2-ylpiperidin-2-yl]benzonitrile is sourced from PubChem (CID 170632861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).