N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide

C21H23N3O5S — CID 126458519

About N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide

N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide (PubChem CID 126458519) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
• PubChem CID: 126458519
• Molecular Formula: C21H23N3O5S
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.14
• IUPAC Name: N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
• SMILES: Cc1ccc(CNC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
• InChI: InChI=1S/C21H23N3O5S/c1-15-4-6-16(7-5-15)13-22-20(25)14-24-18-9-8-17(12-19(18)29-21(24)26)30(27,28)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,22,25)
• InChIKey: WLKRUPSGOCOOBY-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide?

The IUPAC name of N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide (CID 126458519) is N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide.

What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide?

The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide is Cc1ccc(CNC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1.

What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide?

The InChIKey is WLKRUPSGOCOOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-15-4-6-16(7-5-15)13-22-20(25)14-24-18-9-8-17(12-19(18)29-21(24)26)30(27,28)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,22,25).

What are the key properties of N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide?

N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 429.50 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 126458519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).