4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one

C12H16N4O3S — CID 166266943

IUPAC4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)CSc2nc3c([nH]2)COCC3)CCN1
InChIInChI=1S/C12H16N4O3S/c17-10-5-16(3-2-13-10)11(18)7-20-12-14-8-1-4-19-6-9(8)15-12/h1-7H2,(H,13,17)(H,14,15)
InChIKeySSLDLDFMAUAZAX-UHFFFAOYSA-N
MW296.35 g/mol
LogP-0.47
Rot. Bonds3

About 4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one

4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one (PubChem CID 166266943) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one
PubChem CID166266943
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)CSc2nc3c([nH]2)COCC3)CCN1
InChIInChI=1S/C12H16N4O3S/c17-10-5-16(3-2-13-10)11(18)7-20-12-14-8-1-4-19-6-9(8)15-12/h1-7H2,(H,13,17)(H,14,15)
InChIKeySSLDLDFMAUAZAX-UHFFFAOYSA-N
XLogP-0.47
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one?
The IUPAC name of 4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one (CID 166266943) is 4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one is O=C1CN(C(=O)CSc2nc3c([nH]2)COCC3)CCN1.
What is the InChIKey of 4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one?
The InChIKey is SSLDLDFMAUAZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c17-10-5-16(3-2-13-10)11(18)7-20-12-14-8-1-4-19-6-9(8)15-12/h1-7H2,(H,13,17)(H,14,15).
What are the key properties of 4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one?
4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one has a molecular weight of 296.35 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one is sourced from PubChem (CID 166266943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).