4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole

C17H16N2O4S — CID 86787021

IUPAC4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCc1ncccc1OCc1coc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C17H16N2O4S/c1-12-16(4-3-9-18-12)22-10-14-11-23-17(19-14)13-5-7-15(8-6-13)24(2,20)21/h3-9,11H,10H2,1-2H3
InChIKeyXNUGOQRLIPOLGS-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.03
Rot. Bonds5

About 4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole

4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole (PubChem CID 86787021) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole
PubChem CID86787021
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCc1ncccc1OCc1coc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C17H16N2O4S/c1-12-16(4-3-9-18-12)22-10-14-11-23-17(19-14)13-5-7-15(8-6-13)24(2,20)21/h3-9,11H,10H2,1-2H3
InChIKeyXNUGOQRLIPOLGS-UHFFFAOYSA-N
XLogP3.03
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole?
The IUPAC name of 4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole (CID 86787021) is 4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole is Cc1ncccc1OCc1coc(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole?
The InChIKey is XNUGOQRLIPOLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-12-16(4-3-9-18-12)22-10-14-11-23-17(19-14)13-5-7-15(8-6-13)24(2,20)21/h3-9,11H,10H2,1-2H3.
What are the key properties of 4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole?
4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole has a molecular weight of 344.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-pyridinyl)oxymethyl]-2-(4-methylsulfonylphenyl)-1,3-oxazole is sourced from PubChem (CID 86787021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).