4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid

C21H24N4O5S — CID 137385306

IUPAC4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N(c3nc(-c4ccc(C(=O)O)cc4)cs3)C[C@@H]2C1
InChIInChI=1S/C21H24N4O5S/c1-21(2,3)30-20(29)23-8-9-24-15(10-23)11-25(19(24)28)18-22-16(12-31-18)13-4-6-14(7-5-13)17(26)27/h4-7,12,15H,8-11H2,1-3H3,(H,26,27)/t15-/m0/s1
InChIKeyNMXKYYFTISVKOP-HNNXBMFYSA-N
MW444.51 g/mol
LogP3.37
Rot. Bonds3

About 4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid

4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 137385306) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid
PubChem CID137385306
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N(c3nc(-c4ccc(C(=O)O)cc4)cs3)C[C@@H]2C1
InChIInChI=1S/C21H24N4O5S/c1-21(2,3)30-20(29)23-8-9-24-15(10-23)11-25(19(24)28)18-22-16(12-31-18)13-4-6-14(7-5-13)17(26)27/h4-7,12,15H,8-11H2,1-3H3,(H,26,27)/t15-/m0/s1
InChIKeyNMXKYYFTISVKOP-HNNXBMFYSA-N
XLogP3.37
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid with MolForge

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Related Compounds

4-[5-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-pyridinyl]benzoic acid
CID 166779503
2-[4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
CID 146472382
4-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid
CID 166779448
tert-butyl 2-[4-(3-methoxy-3-oxoprop-1-enyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 155089814
tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 155089803
4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid
CID 137385701
2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid
CID 155089796
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
4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid
CID 137385708
3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]butanoic acid
CID 138583221
tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68708820
tert-butyl 2-(3-bromophenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68712539

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid (CID 137385306) is 4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid is CC(C)(C)OC(=O)N1CCN2C(=O)N(c3nc(-c4ccc(C(=O)O)cc4)cs3)C[C@@H]2C1.
What is the InChIKey of 4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is NMXKYYFTISVKOP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-21(2,3)30-20(29)23-8-9-24-15(10-23)11-25(19(24)28)18-22-16(12-31-18)13-4-6-14(7-5-13)17(26)27/h4-7,12,15H,8-11H2,1-3H3,(H,26,27)/t15-/m0/s1.
What are the key properties of 4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid?
4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 444.51 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 137385306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).