2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide

C25H34N4O4S — CID 4048653

About 2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide

2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 4048653) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 4048653
• Molecular Formula: C25H34N4O4S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.23
• IUPAC Name: 2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
• SMILES: CCC(C)(C)c1ccc2c(c1)N(Cc1nc(C(=O)NCCCN3CCOCC3)cs1)C(=O)CO2
• InChI: InChI=1S/C25H34N4O4S/c1-4-25(2,3)18-6-7-21-20(14-18)29(23(30)16-33-21)15-22-27-19(17-34-22)24(31)26-8-5-9-28-10-12-32-13-11-28/h6-7,14,17H,4-5,8-13,15-16H2,1-3H3,(H,26,31)
• InChIKey: CODSCFNCMXNIGS-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide (CID 4048653) is 2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide is CCC(C)(C)c1ccc2c(c1)N(Cc1nc(C(=O)NCCCN3CCOCC3)cs1)C(=O)CO2.

What is the InChIKey of 2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?

The InChIKey is CODSCFNCMXNIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-4-25(2,3)18-6-7-21-20(14-18)29(23(30)16-33-21)15-22-27-19(17-34-22)24(31)26-8-5-9-28-10-12-32-13-11-28/h6-7,14,17H,4-5,8-13,15-16H2,1-3H3,(H,26,31).

What are the key properties of 2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?

2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4048653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).