4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile

C17H13N5O3 — CID 166213110

IUPAC4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC(c3nc(Cc4ccno4)no3)CC2=O)cc1
InChIInChI=1S/C17H13N5O3/c18-9-11-1-3-13(4-2-11)22-10-12(7-16(22)23)17-20-15(21-25-17)8-14-5-6-19-24-14/h1-6,12H,7-8,10H2
InChIKeyMQMOJGLNQUAOQA-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.04
Rot. Bonds4

About 4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile

4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 166213110) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID166213110
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC(c3nc(Cc4ccno4)no3)CC2=O)cc1
InChIInChI=1S/C17H13N5O3/c18-9-11-1-3-13(4-2-11)22-10-12(7-16(22)23)17-20-15(21-25-17)8-14-5-6-19-24-14/h1-6,12H,7-8,10H2
InChIKeyMQMOJGLNQUAOQA-UHFFFAOYSA-N
XLogP2.04
TPSA109.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 93492650
1-(4-chlorophenyl)-4-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 120868638
1-(4-ethylphenyl)-4-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one;hydrochloride
CID 120868561
(4R)-1-(4-chlorophenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 51896227
4-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-1-(4-propylphenyl)pyrrolidin-2-one
CID 120868130
(4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 95050531
(4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 95094188
(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 97454970
1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 126781592
1-(4-ethylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 16956006
(4R)-1-(4-ethylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 41455288
(4R)-1-(4-fluorophenyl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 41014921

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile (CID 166213110) is 4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CC(c3nc(Cc4ccno4)no3)CC2=O)cc1.
What is the InChIKey of 4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is MQMOJGLNQUAOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c18-9-11-1-3-13(4-2-11)22-10-12(7-16(22)23)17-20-15(21-25-17)8-14-5-6-19-24-14/h1-6,12H,7-8,10H2.
What are the key properties of 4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 335.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 166213110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).