2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

C26H32N2O7S — CID 22277116

About 2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 22277116) has the molecular formula C26H32N2O7S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

• Compound Name: 2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
• PubChem CID: 22277116
• Molecular Formula: C26H32N2O7S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.19
• IUPAC Name: 2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
• SMILES: COc1ccc(C2(CC(=O)NOC3CCCCO3)CCN(C(=O)c3ccccc3)CCS2(=O)=O)cc1
• InChI: InChI=1S/C26H32N2O7S/c1-33-22-12-10-21(11-13-22)26(19-23(29)27-35-24-9-5-6-17-34-24)14-15-28(16-18-36(26,31)32)25(30)20-7-3-2-4-8-20/h2-4,7-8,10-13,24H,5-6,9,14-19H2,1H3,(H,27,29)
• InChIKey: LXSRBSLMNLPLHC-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

The IUPAC name of 2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (CID 22277116) is 2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

What is the SMILES notation for 2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

The canonical SMILES for 2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is COc1ccc(C2(CC(=O)NOC3CCCCO3)CCN(C(=O)c3ccccc3)CCS2(=O)=O)cc1.

What is the InChIKey of 2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

The InChIKey is LXSRBSLMNLPLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O7S/c1-33-22-12-10-21(11-13-22)26(19-23(29)27-35-24-9-5-6-17-34-24)14-15-28(16-18-36(26,31)32)25(30)20-7-3-2-4-8-20/h2-4,7-8,10-13,24H,5-6,9,14-19H2,1H3,(H,27,29).

What are the key properties of 2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 516.62 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 22277116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).