2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile

C17H13N3O3S — CID 171691928

IUPAC2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nc(C#N)c(S(=O)(=O)Cc3ccncc3)o2)cc1
InChIInChI=1S/C17H13N3O3S/c1-12-2-4-14(5-3-12)16-20-15(10-18)17(23-16)24(21,22)11-13-6-8-19-9-7-13/h2-9H,11H2,1H3
InChIKeyLAUUTYBCBRYPKA-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.89
Rot. Bonds4

About 2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile

2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile (PubChem CID 171691928) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile
PubChem CID171691928
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nc(C#N)c(S(=O)(=O)Cc3ccncc3)o2)cc1
InChIInChI=1S/C17H13N3O3S/c1-12-2-4-14(5-3-12)16-20-15(10-18)17(23-16)24(21,22)11-13-6-8-19-9-7-13/h2-9H,11H2,1H3
InChIKeyLAUUTYBCBRYPKA-UHFFFAOYSA-N
XLogP2.89
TPSA96.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile (CID 171691928) is 2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile is Cc1ccc(-c2nc(C#N)c(S(=O)(=O)Cc3ccncc3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is LAUUTYBCBRYPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-12-2-4-14(5-3-12)16-20-15(10-18)17(23-16)24(21,22)11-13-6-8-19-9-7-13/h2-9H,11H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile?
2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 339.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 171691928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).