5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile

C15H15FN2O3S — CID 52693375

IUPAC5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile
SMILESN#CCCCCS(=O)(=O)Cc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H15FN2O3S/c16-13-6-4-12(5-7-13)15-18-14(10-21-15)11-22(19,20)9-3-1-2-8-17/h4-7,10H,1-3,9,11H2
InChIKeyZQWLYNUQJYRMRN-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.09
Rot. Bonds7

About 5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile

5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile (PubChem CID 52693375) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is 5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile.

Molecular Properties

Compound Name5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile
PubChem CID52693375
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile
SMILESN#CCCCCS(=O)(=O)Cc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H15FN2O3S/c16-13-6-4-12(5-7-13)15-18-14(10-21-15)11-22(19,20)9-3-1-2-8-17/h4-7,10H,1-3,9,11H2
InChIKeyZQWLYNUQJYRMRN-UHFFFAOYSA-N
XLogP3.09
TPSA83.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile?
The IUPAC name of 5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile (CID 52693375) is 5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile.
What is the SMILES notation for 5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile?
The canonical SMILES for 5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile is N#CCCCCS(=O)(=O)Cc1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of 5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile?
The InChIKey is ZQWLYNUQJYRMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c16-13-6-4-12(5-7-13)15-18-14(10-21-15)11-22(19,20)9-3-1-2-8-17/h4-7,10H,1-3,9,11H2.
What are the key properties of 5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile?
5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile has a molecular weight of 322.36 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile is sourced from PubChem (CID 52693375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).