2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

C25H29FN4O4S2 — CID 3212445

About 2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 3212445) has the molecular formula C25H29FN4O4S2 and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
• PubChem CID: 3212445
• Molecular Formula: C25H29FN4O4S2
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.16
• IUPAC Name: 2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
• SMILES: COCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C25H29FN4O4S2/c1-34-16-15-30-23(19-5-7-20(26)8-6-19)17-27-25(30)35-18-24(31)28-21-9-11-22(12-10-21)36(32,33)29-13-3-2-4-14-29/h5-12,17H,2-4,13-16,18H2,1H3,(H,28,31)
• InChIKey: YALCPVJXBQVLCU-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?

The IUPAC name of 2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (CID 3212445) is 2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.

What is the SMILES notation for 2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?

The canonical SMILES for 2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is COCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.

What is the InChIKey of 2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?

The InChIKey is YALCPVJXBQVLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4S2/c1-34-16-15-30-23(19-5-7-20(26)8-6-19)17-27-25(30)35-18-24(31)28-21-9-11-22(12-10-21)36(32,33)29-13-3-2-4-14-29/h5-12,17H,2-4,13-16,18H2,1H3,(H,28,31).

What are the key properties of 2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?

2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 532.66 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3212445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).