2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide

C22H29N3O4 — CID 3570488

About 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide

2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide (PubChem CID 3570488) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide
• PubChem CID: 3570488
• Molecular Formula: C22H29N3O4
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.22
• IUPAC Name: 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide
• SMILES: CCCCCNC(=O)c1coc(CN2C(=O)COc3ccc(C(C)(C)C)cc32)n1
• InChI: InChI=1S/C22H29N3O4/c1-5-6-7-10-23-21(27)16-13-29-19(24-16)12-25-17-11-15(22(2,3)4)8-9-18(17)28-14-20(25)26/h8-9,11,13H,5-7,10,12,14H2,1-4H3,(H,23,27)
• InChIKey: UAYUQKHFTNKWSI-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide (CID 3570488) is 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide is CCCCCNC(=O)c1coc(CN2C(=O)COc3ccc(C(C)(C)C)cc32)n1.

What is the InChIKey of 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide?

The InChIKey is UAYUQKHFTNKWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-5-6-7-10-23-21(27)16-13-29-19(24-16)12-25-17-11-15(22(2,3)4)8-9-18(17)28-14-20(25)26/h8-9,11,13H,5-7,10,12,14H2,1-4H3,(H,23,27).

What are the key properties of 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide?

2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3570488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).