2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile

C28H23N3O2 — CID 58096011

IUPAC2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile
SMILESCC(CC(=O)c1cc(-c2ncc(C3CC3)o2)cc(-c2ccccc2C#N)c1)c1cccnc1
InChIInChI=1S/C28H23N3O2/c1-18(21-6-4-10-30-16-21)11-26(32)23-12-22(25-7-3-2-5-20(25)15-29)13-24(14-23)28-31-17-27(33-28)19-8-9-19/h2-7,10,12-14,16-19H,8-9,11H2,1H3
InChIKeyXICGRQCNKSCBGX-UHFFFAOYSA-N
MW433.51 g/mol
LogP6.53
Rot. Bonds7

About 2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile

2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile (PubChem CID 58096011) has the molecular formula C28H23N3O2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile
PubChem CID58096011
Molecular FormulaC28H23N3O2
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Name2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile
SMILESCC(CC(=O)c1cc(-c2ncc(C3CC3)o2)cc(-c2ccccc2C#N)c1)c1cccnc1
InChIInChI=1S/C28H23N3O2/c1-18(21-6-4-10-30-16-21)11-26(32)23-12-22(25-7-3-2-5-20(25)15-29)13-24(14-23)28-31-17-27(33-28)19-8-9-19/h2-7,10,12-14,16-19H,8-9,11H2,1H3
InChIKeyXICGRQCNKSCBGX-UHFFFAOYSA-N
XLogP6.53
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58096069
2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58096098
2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile
CID 58096143
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate
CID 56806317
1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one
CID 23355090
2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 143127287
3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene
CID 143127140
2-[hydroxy(pyridin-3-yl)methyl]benzonitrile
CID 69484555
N-(2-methylpropyl)-3-pyridin-3-ylbutanamide
CID 110647374
2-(5-methyl-1,3-oxazol-2-yl)benzonitrile
CID 84659525
N-[(1R,2R)-2-(3-pyridin-3-ylbutanoylamino)cyclohexyl]benzamide
CID 154806489
2-[1-(dipyridin-3-ylamino)ethyl]-3-phenylbenzonitrile
CID 67008197

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile?
The IUPAC name of 2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile (CID 58096011) is 2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile is CC(CC(=O)c1cc(-c2ncc(C3CC3)o2)cc(-c2ccccc2C#N)c1)c1cccnc1.
What is the InChIKey of 2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile?
The InChIKey is XICGRQCNKSCBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2/c1-18(21-6-4-10-30-16-21)11-26(32)23-12-22(25-7-3-2-5-20(25)15-29)13-24(14-23)28-31-17-27(33-28)19-8-9-19/h2-7,10,12-14,16-19H,8-9,11H2,1H3.
What are the key properties of 2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile?
2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile has a molecular weight of 433.51 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile is sourced from PubChem (CID 58096011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).