2-(2-aminoethylsulfanyl)-N-[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]acetamide

C24H32F3N5O2S — CID 123211269

About 2-(2-aminoethylsulfanyl)-N-[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]acetamide

2-(2-aminoethylsulfanyl)-N-[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]acetamide (PubChem CID 123211269) has the molecular formula C24H32F3N5O2S and a molecular weight of 511.61 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-N-[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-aminoethylsulfanyl)-N-[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]acetamide
• PubChem CID: 123211269
• Molecular Formula: C24H32F3N5O2S
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.22
• IUPAC Name: 2-(2-aminoethylsulfanyl)-N-[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]acetamide
• SMILES: NCCSCC(=O)N(CC1CNCC1F)C(c1ncc(-c2cc(F)ccc2F)[nH]1)C1CCOCC1
• InChI: InChI=1S/C24H32F3N5O2S/c25-17-1-2-19(26)18(9-17)21-12-30-24(31-21)23(15-3-6-34-7-4-15)32(22(33)14-35-8-5-28)13-16-10-29-11-20(16)27/h1-2,9,12,15-16,20,23,29H,3-8,10-11,13-14,28H2,(H,30,31)
• InChIKey: TUODQHNSVFAKDR-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 96.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-N-[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]acetamide?

The IUPAC name of 2-(2-aminoethylsulfanyl)-N-[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]acetamide (CID 123211269) is 2-(2-aminoethylsulfanyl)-N-[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]acetamide.

What is the SMILES notation for 2-(2-aminoethylsulfanyl)-N-[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]acetamide?

The canonical SMILES for 2-(2-aminoethylsulfanyl)-N-[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]acetamide is NCCSCC(=O)N(CC1CNCC1F)C(c1ncc(-c2cc(F)ccc2F)[nH]1)C1CCOCC1.

What is the InChIKey of 2-(2-aminoethylsulfanyl)-N-[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]acetamide?

The InChIKey is TUODQHNSVFAKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O2S/c25-17-1-2-19(26)18(9-17)21-12-30-24(31-21)23(15-3-6-34-7-4-15)32(22(33)14-35-8-5-28)13-16-10-29-11-20(16)27/h1-2,9,12,15-16,20,23,29H,3-8,10-11,13-14,28H2,(H,30,31).

What are the key properties of 2-(2-aminoethylsulfanyl)-N-[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]acetamide?

2-(2-aminoethylsulfanyl)-N-[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]acetamide has a molecular weight of 511.61 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethylsulfanyl)-N-[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]acetamide is sourced from PubChem (CID 123211269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).