4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile

C21H20N4O — CID 51137384

IUPAC4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC[C@H](c3nnc(Cc4ccccc4)o3)C2)cc1
InChIInChI=1S/C21H20N4O/c22-13-17-6-8-18(9-7-17)14-25-11-10-19(15-25)21-24-23-20(26-21)12-16-4-2-1-3-5-16/h1-9,19H,10-12,14-15H2/t19-/m0/s1
InChIKeyCGHOFBYCOPZLKC-IBGZPJMESA-N
MW344.42 g/mol
LogP3.52
Rot. Bonds5

About 4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile

4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 51137384) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID51137384
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC[C@H](c3nnc(Cc4ccccc4)o3)C2)cc1
InChIInChI=1S/C21H20N4O/c22-13-17-6-8-18(9-7-17)14-25-11-10-19(15-25)21-24-23-20(26-21)12-16-4-2-1-3-5-16/h1-9,19H,10-12,14-15H2/t19-/m0/s1
InChIKeyCGHOFBYCOPZLKC-IBGZPJMESA-N
XLogP3.52
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile (CID 51137384) is 4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC[C@H](c3nnc(Cc4ccccc4)o3)C2)cc1.
What is the InChIKey of 4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is CGHOFBYCOPZLKC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N4O/c22-13-17-6-8-18(9-7-17)14-25-11-10-19(15-25)21-24-23-20(26-21)12-16-4-2-1-3-5-16/h1-9,19H,10-12,14-15H2/t19-/m0/s1.
What are the key properties of 4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile?
4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 344.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 51137384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).