methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate

C11H13ClN4O3S — CID 79096303

IUPACmethyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCN3C(=O)NCC3C2)nc1Cl
InChIInChI=1S/C11H13ClN4O3S/c1-19-9(17)7-8(12)14-11(20-7)15-2-3-16-6(5-15)4-13-10(16)18/h6H,2-5H2,1H3,(H,13,18)
InChIKeyUQOBYQDKGAGYHU-UHFFFAOYSA-N
MW316.77 g/mol
LogP0.80
Rot. Bonds2

About methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate (PubChem CID 79096303) has the molecular formula C11H13ClN4O3S and a molecular weight of 316.77 g/mol. Its IUPAC name is methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate
PubChem CID79096303
Molecular FormulaC11H13ClN4O3S
Molecular Weight316.77 g/mol
Exact Mass316.04
IUPAC Namemethyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCN3C(=O)NCC3C2)nc1Cl
InChIInChI=1S/C11H13ClN4O3S/c1-19-9(17)7-8(12)14-11(20-7)15-2-3-16-6(5-15)4-13-10(16)18/h6H,2-5H2,1H3,(H,13,18)
InChIKeyUQOBYQDKGAGYHU-UHFFFAOYSA-N
XLogP0.80
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate (CID 79096303) is methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCN3C(=O)NCC3C2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is UQOBYQDKGAGYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O3S/c1-19-9(17)7-8(12)14-11(20-7)15-2-3-16-6(5-15)4-13-10(16)18/h6H,2-5H2,1H3,(H,13,18).
What are the key properties of methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 316.77 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 79096303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).