6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

C12H13N5O2S — CID 79096104

IUPAC6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESO=Cc1c(N2CCN3C(=O)NCC3C2)nc2sccn12
InChIInChI=1S/C12H13N5O2S/c18-7-9-10(14-12-17(9)3-4-20-12)15-1-2-16-8(6-15)5-13-11(16)19/h3-4,7-8H,1-2,5-6H2,(H,13,19)
InChIKeyBVMNHXVZUSRBRP-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.42
Rot. Bonds2

About 6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde (PubChem CID 79096104) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
PubChem CID79096104
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESO=Cc1c(N2CCN3C(=O)NCC3C2)nc2sccn12
InChIInChI=1S/C12H13N5O2S/c18-7-9-10(14-12-17(9)3-4-20-12)15-1-2-16-8(6-15)5-13-11(16)19/h3-4,7-8H,1-2,5-6H2,(H,13,19)
InChIKeyBVMNHXVZUSRBRP-UHFFFAOYSA-N
XLogP0.42
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The IUPAC name of 6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde (CID 79096104) is 6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde.
What is the SMILES notation for 6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The canonical SMILES for 6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde is O=Cc1c(N2CCN3C(=O)NCC3C2)nc2sccn12.
What is the InChIKey of 6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The InChIKey is BVMNHXVZUSRBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c18-7-9-10(14-12-17(9)3-4-20-12)15-1-2-16-8(6-15)5-13-11(16)19/h3-4,7-8H,1-2,5-6H2,(H,13,19).
What are the key properties of 6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde has a molecular weight of 291.34 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde is sourced from PubChem (CID 79096104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).