2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide

C24H29N5O2S — CID 24685093

About 2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide

2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide (PubChem CID 24685093) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide
• PubChem CID: 24685093
• Molecular Formula: C24H29N5O2S
• Molecular Weight: 451.60 g/mol
• Exact Mass: 451.20
• IUPAC Name: 2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide
• SMILES: Cn1cccc1C1CCCCCN1C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1
• InChI: InChI=1S/C24H29N5O2S/c1-27-14-6-8-20(27)21-7-4-3-5-15-29(21)23(31)18-9-11-19(12-10-18)26-22(30)17-32-24-25-13-16-28(24)2/h6,8-14,16,21H,3-5,7,15,17H2,1-2H3,(H,26,30)
• InChIKey: GXWNWNDHSUPTBC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 72.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide?

The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide (CID 24685093) is 2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide.

What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide?

The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide is Cn1cccc1C1CCCCCN1C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1.

What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide?

The InChIKey is GXWNWNDHSUPTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-27-14-6-8-20(27)21-7-4-3-5-15-29(21)23(31)18-9-11-19(12-10-18)26-22(30)17-32-24-25-13-16-28(24)2/h6,8-14,16,21H,3-5,7,15,17H2,1-2H3,(H,26,30).

What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide?

2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide has a molecular weight of 451.60 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 24685093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).