4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile

C23H21ClN4O2 — CID 56525291

IUPAC4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(N3CCC(c4nc5cc(Cl)ccc5o4)CC3)C2=O)cc1
InChIInChI=1S/C23H21ClN4O2/c24-17-3-6-21-19(13-17)26-22(30-21)16-7-10-27(11-8-16)20-9-12-28(23(20)29)18-4-1-15(14-25)2-5-18/h1-6,13,16,20H,7-12H2
InChIKeyXVGAFZFZMUDBAX-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.34
Rot. Bonds3

About 4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile

4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 56525291) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID56525291
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(N3CCC(c4nc5cc(Cl)ccc5o4)CC3)C2=O)cc1
InChIInChI=1S/C23H21ClN4O2/c24-17-3-6-21-19(13-17)26-22(30-21)16-7-10-27(11-8-16)20-9-12-28(23(20)29)18-4-1-15(14-25)2-5-18/h1-6,13,16,20H,7-12H2
InChIKeyXVGAFZFZMUDBAX-UHFFFAOYSA-N
XLogP4.34
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile (CID 56525291) is 4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(N3CCC(c4nc5cc(Cl)ccc5o4)CC3)C2=O)cc1.
What is the InChIKey of 4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is XVGAFZFZMUDBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c24-17-3-6-21-19(13-17)26-22(30-21)16-7-10-27(11-8-16)20-9-12-28(23(20)29)18-4-1-15(14-25)2-5-18/h1-6,13,16,20H,7-12H2.
What are the key properties of 4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 420.90 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 56525291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).