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

C23H24N4O4 — CID 3471053

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

2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 3471053) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 3471053
• Molecular Formula: C23H24N4O4
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.18
• IUPAC Name: 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• SMILES: CC(C)(C)c1ccc2c(c1)N(Cc1nc(C(=O)NCc3ccccn3)co1)C(=O)CO2
• InChI: InChI=1S/C23H24N4O4/c1-23(2,3)15-7-8-19-18(10-15)27(21(28)14-30-19)12-20-26-17(13-31-20)22(29)25-11-16-6-4-5-9-24-16/h4-10,13H,11-12,14H2,1-3H3,(H,25,29)
• InChIKey: JTKNLLQLQGLCBD-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide (CID 3471053) is 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide is CC(C)(C)c1ccc2c(c1)N(Cc1nc(C(=O)NCc3ccccn3)co1)C(=O)CO2.

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

The InChIKey is JTKNLLQLQGLCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-23(2,3)15-7-8-19-18(10-15)27(21(28)14-30-19)12-20-26-17(13-31-20)22(29)25-11-16-6-4-5-9-24-16/h4-10,13H,11-12,14H2,1-3H3,(H,25,29).

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

2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3471053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).