2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid

C19H22N4O3S — CID 137385712

IUPAC2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2csc(N3C[C@@H]4CNCCN4C3=O)n2)cc1
InChIInChI=1S/C19H22N4O3S/c1-19(2,16(24)25)13-5-3-12(4-6-13)15-11-27-17(21-15)23-10-14-9-20-7-8-22(14)18(23)26/h3-6,11,14,20H,7-10H2,1-2H3,(H,24,25)/t14-/m0/s1
InChIKeyTTXTZQKZZBKDAT-AWEZNQCLSA-N
MW386.48 g/mol
LogP2.39
Rot. Bonds4

About 2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid

2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid (PubChem CID 137385712) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid
PubChem CID137385712
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2csc(N3C[C@@H]4CNCCN4C3=O)n2)cc1
InChIInChI=1S/C19H22N4O3S/c1-19(2,16(24)25)13-5-3-12(4-6-13)15-11-27-17(21-15)23-10-14-9-20-7-8-22(14)18(23)26/h3-6,11,14,20H,7-10H2,1-2H3,(H,24,25)/t14-/m0/s1
InChIKeyTTXTZQKZZBKDAT-AWEZNQCLSA-N
XLogP2.39
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid (CID 137385712) is 2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(-c2csc(N3C[C@@H]4CNCCN4C3=O)n2)cc1.
What is the InChIKey of 2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is TTXTZQKZZBKDAT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-19(2,16(24)25)13-5-3-12(4-6-13)15-11-27-17(21-15)23-10-14-9-20-7-8-22(14)18(23)26/h3-6,11,14,20H,7-10H2,1-2H3,(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid?
2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 386.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 137385712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).