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

C21H20N4O — CID 75615380

IUPAC4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(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
InChIKeyCGHOFBYCOPZLKC-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.52
Rot. Bonds5

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

4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 75615380) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID75615380
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(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
InChIKeyCGHOFBYCOPZLKC-UHFFFAOYSA-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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Related Compounds

4-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 75615193
2-benzyl-5-[(3S)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 51137403
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 17409570
2-phenyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 75615219
2-propyl-5-[(3S)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 51137575
2-(1-benzylpiperidin-4-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 90542207
4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile
CID 62917204
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 56861118
2-[(3S)-1-benzylpiperidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 95849713
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile (CID 75615380) is 4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(c3nnc(Cc4ccccc4)o3)C2)cc1.
What is the InChIKey of 4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is CGHOFBYCOPZLKC-UHFFFAOYSA-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.
What are the key properties of 4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile?
4-[[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-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 75615380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).