2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

C23H28BrN3O6S2 — CID 22276855

About 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 22276855) has the molecular formula C23H28BrN3O6S2 and a molecular weight of 586.53 g/mol. Its IUPAC name is 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

• Compound Name: 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
• PubChem CID: 22276855
• Molecular Formula: C23H28BrN3O6S2
• Molecular Weight: 586.53 g/mol
• Exact Mass: 585.06
• IUPAC Name: 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
• SMILES: O=C(CC1(c2ccc(Br)s2)CCN(C(=O)Cc2cccnc2)CCS1(=O)=O)NOC1CCCCO1
• InChI: InChI=1S/C23H28BrN3O6S2/c24-19-7-6-18(34-19)23(15-20(28)26-33-22-5-1-2-12-32-22)8-10-27(11-13-35(23,30)31)21(29)14-17-4-3-9-25-16-17/h3-4,6-7,9,16,22H,1-2,5,8,10-15H2,(H,26,28)
• InChIKey: WKUACXOYVNNGNZ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.53
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

The IUPAC name of 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (CID 22276855) is 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

What is the SMILES notation for 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

The canonical SMILES for 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is O=C(CC1(c2ccc(Br)s2)CCN(C(=O)Cc2cccnc2)CCS1(=O)=O)NOC1CCCCO1.

What is the InChIKey of 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

The InChIKey is WKUACXOYVNNGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O6S2/c24-19-7-6-18(34-19)23(15-20(28)26-33-22-5-1-2-12-32-22)8-10-27(11-13-35(23,30)31)21(29)14-17-4-3-9-25-16-17/h3-4,6-7,9,16,22H,1-2,5,8,10-15H2,(H,26,28).

What are the key properties of 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 586.53 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 22276855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).