2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide

C25H25N3O5S — CID 84562275

About 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide

2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 84562275) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 84562275
• Molecular Formula: C25H25N3O5S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.15
• IUPAC Name: 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: CCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1nc(-c3ccc(OC)cc3)cs1)C(=O)C(C)O2
• InChI: InChI=1S/C25H25N3O5S/c1-4-5-21(29)17-8-11-22-20(12-17)28(24(31)15(2)33-22)13-23(30)27-25-26-19(14-34-25)16-6-9-18(32-3)10-7-16/h6-12,14-15H,4-5,13H2,1-3H3,(H,26,27,30)
• InChIKey: YDRSEUQDUQKUHG-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 84562275) is 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is CCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1nc(-c3ccc(OC)cc3)cs1)C(=O)C(C)O2.

What is the InChIKey of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?

The InChIKey is YDRSEUQDUQKUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-4-5-21(29)17-8-11-22-20(12-17)28(24(31)15(2)33-22)13-23(30)27-25-26-19(14-34-25)16-6-9-18(32-3)10-7-16/h6-12,14-15H,4-5,13H2,1-3H3,(H,26,27,30).

What are the key properties of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?

2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 479.56 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 84562275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).