4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one

C12H10N4O2S2 — CID 31097694

IUPAC4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one
SMILESO=C1CN(C(=O)c2cc3c(nc4sccn43)s2)CCN1
InChIInChI=1S/C12H10N4O2S2/c17-9-6-15(2-1-13-9)11(18)8-5-7-10(20-8)14-12-16(7)3-4-19-12/h3-5H,1-2,6H2,(H,13,17)
InChIKeyKANILRUTCIAPLK-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.18
Rot. Bonds1

About 4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one

4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one (PubChem CID 31097694) has the molecular formula C12H10N4O2S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one
PubChem CID31097694
Molecular FormulaC12H10N4O2S2
Molecular Weight306.37 g/mol
Exact Mass306.02
IUPAC Name4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one
SMILESO=C1CN(C(=O)c2cc3c(nc4sccn43)s2)CCN1
InChIInChI=1S/C12H10N4O2S2/c17-9-6-15(2-1-13-9)11(18)8-5-7-10(20-8)14-12-16(7)3-4-19-12/h3-5H,1-2,6H2,(H,13,17)
InChIKeyKANILRUTCIAPLK-UHFFFAOYSA-N
XLogP1.18
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one?
The IUPAC name of 4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one (CID 31097694) is 4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one.
What is the SMILES notation for 4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one?
The canonical SMILES for 4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one is O=C1CN(C(=O)c2cc3c(nc4sccn43)s2)CCN1.
What is the InChIKey of 4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one?
The InChIKey is KANILRUTCIAPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S2/c17-9-6-15(2-1-13-9)11(18)8-5-7-10(20-8)14-12-16(7)3-4-19-12/h3-5H,1-2,6H2,(H,13,17).
What are the key properties of 4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one?
4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one has a molecular weight of 306.37 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one is sourced from PubChem (CID 31097694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).