7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C11H16N4O4S — CID 131902416

IUPAC7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCCc1ncc(S(=O)(=O)N2CCN3C(=O)OCC3C2)[nH]1
InChIInChI=1S/C11H16N4O4S/c1-2-9-12-5-10(13-9)20(17,18)14-3-4-15-8(6-14)7-19-11(15)16/h5,8H,2-4,6-7H2,1H3,(H,12,13)
InChIKeyDOIWWADQBXRZTP-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.20
Rot. Bonds3

About 7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 131902416) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID131902416
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCCc1ncc(S(=O)(=O)N2CCN3C(=O)OCC3C2)[nH]1
InChIInChI=1S/C11H16N4O4S/c1-2-9-12-5-10(13-9)20(17,18)14-3-4-15-8(6-14)7-19-11(15)16/h5,8H,2-4,6-7H2,1H3,(H,12,13)
InChIKeyDOIWWADQBXRZTP-UHFFFAOYSA-N
XLogP-0.20
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 131902416) is 7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is CCc1ncc(S(=O)(=O)N2CCN3C(=O)OCC3C2)[nH]1.
What is the InChIKey of 7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is DOIWWADQBXRZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-2-9-12-5-10(13-9)20(17,18)14-3-4-15-8(6-14)7-19-11(15)16/h5,8H,2-4,6-7H2,1H3,(H,12,13).
What are the key properties of 7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 300.34 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 131902416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).