2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole

C13H16N4O3S — CID 110131553

IUPAC2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole
SMILESCS(=O)(=O)N1CCC(Cc2cncc(-c3ncco3)n2)C1
InChIInChI=1S/C13H16N4O3S/c1-21(18,19)17-4-2-10(9-17)6-11-7-14-8-12(16-11)13-15-3-5-20-13/h3,5,7-8,10H,2,4,6,9H2,1H3
InChIKeyAYLITSBIIHRQBK-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.96
Rot. Bonds4

About 2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole

2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole (PubChem CID 110131553) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole
PubChem CID110131553
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole
SMILESCS(=O)(=O)N1CCC(Cc2cncc(-c3ncco3)n2)C1
InChIInChI=1S/C13H16N4O3S/c1-21(18,19)17-4-2-10(9-17)6-11-7-14-8-12(16-11)13-15-3-5-20-13/h3,5,7-8,10H,2,4,6,9H2,1H3
InChIKeyAYLITSBIIHRQBK-UHFFFAOYSA-N
XLogP0.96
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole?
The IUPAC name of 2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole (CID 110131553) is 2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole.
What is the SMILES notation for 2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole?
The canonical SMILES for 2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole is CS(=O)(=O)N1CCC(Cc2cncc(-c3ncco3)n2)C1.
What is the InChIKey of 2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole?
The InChIKey is AYLITSBIIHRQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-21(18,19)17-4-2-10(9-17)6-11-7-14-8-12(16-11)13-15-3-5-20-13/h3,5,7-8,10H,2,4,6,9H2,1H3.
What are the key properties of 2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole?
2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole has a molecular weight of 308.36 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole is sourced from PubChem (CID 110131553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).