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

C18H24N4O5S — CID 155089814

About 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

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 (PubChem CID 155089814) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155089814
• Molecular Formula: C18H24N4O5S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.15
• IUPAC Name: 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
• SMILES: COC(=O)C=Cc1csc(N2CC3CN(C(=O)OC(C)(C)C)CCN3C2=O)n1
• InChI: InChI=1S/C18H24N4O5S/c1-18(2,3)27-17(25)20-7-8-21-13(9-20)10-22(16(21)24)15-19-12(11-28-15)5-6-14(23)26-4/h5-6,11,13H,7-10H2,1-4H3
• InChIKey: WOTUSGLPWMVPLO-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 92.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C=Cc1csc(N2CC3CN(C(=O)OC(C)(C)C)CCN3C2=O)n1.

What is the InChIKey of 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?

The InChIKey is WOTUSGLPWMVPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-18(2,3)27-17(25)20-7-8-21-13(9-20)10-22(16(21)24)15-19-12(11-28-15)5-6-14(23)26-4/h5-6,11,13H,7-10H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 408.48 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155089814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).