methyl 4-ethyl-2-[[2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate

C19H25N3O5S — CID 19241462

About methyl 4-ethyl-2-[[2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate

methyl 4-ethyl-2-[[2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 19241462) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl 4-ethyl-2-[[2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-ethyl-2-[[2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 19241462
• Molecular Formula: C19H25N3O5S
• Molecular Weight: 407.49 g/mol
• Exact Mass: 407.15
• IUPAC Name: methyl 4-ethyl-2-[[2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CCc1nc(NC(=O)CN2C(=O)C3CCC(C)(C2=O)C3(C)C)sc1C(=O)OC
• InChI: InChI=1S/C19H25N3O5S/c1-6-11-13(15(25)27-5)28-17(20-11)21-12(23)9-22-14(24)10-7-8-19(4,16(22)26)18(10,2)3/h10H,6-9H2,1-5H3,(H,20,21,23)
• InChIKey: PUEITAILFVSYHU-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.49
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-[[2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 4-ethyl-2-[[2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate (CID 19241462) is methyl 4-ethyl-2-[[2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 4-ethyl-2-[[2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 4-ethyl-2-[[2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate is CCc1nc(NC(=O)CN2C(=O)C3CCC(C)(C2=O)C3(C)C)sc1C(=O)OC.

What is the InChIKey of methyl 4-ethyl-2-[[2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is PUEITAILFVSYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-6-11-13(15(25)27-5)28-17(20-11)21-12(23)9-22-14(24)10-7-8-19(4,16(22)26)18(10,2)3/h10H,6-9H2,1-5H3,(H,20,21,23).

What are the key properties of methyl 4-ethyl-2-[[2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate?

methyl 4-ethyl-2-[[2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-ethyl-2-[[2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 19241462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).