N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

C26H30FN5O4S2 — CID 4116969

About N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 4116969) has the molecular formula C26H30FN5O4S2 and a molecular weight of 559.69 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• PubChem CID: 4116969
• Molecular Formula: C26H30FN5O4S2
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.17
• IUPAC Name: N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• SMILES: CC(=O)NCCCc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1ccccc1F
• InChI: InChI=1S/C26H30FN5O4S2/c1-19(33)28-15-7-10-25-29-30-26(32(25)23-9-4-3-8-22(23)27)37-18-24(34)20-11-13-21(14-12-20)38(35,36)31-16-5-2-6-17-31/h3-4,8-9,11-14H,2,5-7,10,15-18H2,1H3,(H,28,33)
• InChIKey: LOMRRZPPGBOEFX-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 114.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The IUPAC name of N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 4116969) is N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

What is the SMILES notation for N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The canonical SMILES for N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is CC(=O)NCCCc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1ccccc1F.

What is the InChIKey of N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The InChIKey is LOMRRZPPGBOEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4S2/c1-19(33)28-15-7-10-25-29-30-26(32(25)23-9-4-3-8-22(23)27)37-18-24(34)20-11-13-21(14-12-20)38(35,36)31-16-5-2-6-17-31/h3-4,8-9,11-14H,2,5-7,10,15-18H2,1H3,(H,28,33).

What are the key properties of N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 559.69 g/mol, XLogP of 3.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 4116969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).