4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H31N3O3S — CID 86876480

About 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 86876480) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 86876480
• Molecular Formula: C24H31N3O3S
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.21
• IUPAC Name: 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCC(CC)NC(=O)C1CN(CC(=O)N2CCCC2c2cccs2)c2ccccc2O1
• InChI: InChI=1S/C24H31N3O3S/c1-3-17(4-2)25-24(29)21-15-26(18-9-5-6-11-20(18)30-21)16-23(28)27-13-7-10-19(27)22-12-8-14-31-22/h5-6,8-9,11-12,14,17,19,21H,3-4,7,10,13,15-16H2,1-2H3,(H,25,29)
• InChIKey: BOVPFMVKRYKOFP-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 86876480) is 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCC(CC)NC(=O)C1CN(CC(=O)N2CCCC2c2cccs2)c2ccccc2O1.

What is the InChIKey of 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is BOVPFMVKRYKOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-3-17(4-2)25-24(29)21-15-26(18-9-5-6-11-20(18)30-21)16-23(28)27-13-7-10-19(27)22-12-8-14-31-22/h5-6,8-9,11-12,14,17,19,21H,3-4,7,10,13,15-16H2,1-2H3,(H,25,29).

What are the key properties of 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 86876480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).