8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one

C14H19N3O4S — CID 154563418

IUPAC8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCCC12COC(=O)N1CCN(c1ccc(S(C)(=O)=O)cn1)C2
InChIInChI=1S/C14H19N3O4S/c1-3-14-9-16(6-7-17(14)13(18)21-10-14)12-5-4-11(8-15-12)22(2,19)20/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyOJLYYCUIGDIBIA-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.91
Rot. Bonds3

About 8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one

8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 154563418) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID154563418
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCCC12COC(=O)N1CCN(c1ccc(S(C)(=O)=O)cn1)C2
InChIInChI=1S/C14H19N3O4S/c1-3-14-9-16(6-7-17(14)13(18)21-10-14)12-5-4-11(8-15-12)22(2,19)20/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyOJLYYCUIGDIBIA-UHFFFAOYSA-N
XLogP0.91
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 154563418) is 8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one is CCC12COC(=O)N1CCN(c1ccc(S(C)(=O)=O)cn1)C2.
What is the InChIKey of 8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is OJLYYCUIGDIBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-3-14-9-16(6-7-17(14)13(18)21-10-14)12-5-4-11(8-15-12)22(2,19)20/h4-5,8H,3,6-7,9-10H2,1-2H3.
What are the key properties of 8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 325.39 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 154563418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).