N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide

C24H24N2O3S — CID 93120356

About N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide

N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide (PubChem CID 93120356) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
• PubChem CID: 93120356
• Molecular Formula: C24H24N2O3S
• Molecular Weight: 420.53 g/mol
• Exact Mass: 420.15
• IUPAC Name: N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
• SMILES: CC[C@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN(Cc2ccccc2)C1=O
• InChI: InChI=1S/C24H24N2O3S/c1-2-21-24(28)26(15-17-7-4-3-5-8-17)16-18-13-19(10-11-22(18)29-21)25-23(27)14-20-9-6-12-30-20/h3-13,21H,2,14-16H2,1H3,(H,25,27)/t21-/m1/s1
• InChIKey: PIRBYYIPGVBDMV-OAQYLSRUSA-N
• XLogP: 4.63
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.53
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide (CID 93120356) is N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide is CC[C@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN(Cc2ccccc2)C1=O.

What is the InChIKey of N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?

The InChIKey is PIRBYYIPGVBDMV-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-2-21-24(28)26(15-17-7-4-3-5-8-17)16-18-13-19(10-11-22(18)29-21)25-23(27)14-20-9-6-12-30-20/h3-13,21H,2,14-16H2,1H3,(H,25,27)/t21-/m1/s1.

What are the key properties of N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?

N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide has a molecular weight of 420.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 93120356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).