N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C23H26FN5OS — CID 86966242

About N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 86966242) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 86966242
• Molecular Formula: C23H26FN5OS
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.18
• IUPAC Name: N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NC2CCCN(c3cc(C)ccc3F)C2)cc1
• InChI: InChI=1S/C23H26FN5OS/c1-15-5-8-17(9-6-15)22-26-27-23(31)29(22)14-21(30)25-18-4-3-11-28(13-18)20-12-16(2)7-10-19(20)24/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,25,30)(H,27,31)
• InChIKey: YPELYQYWIYDEED-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 65.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 86966242) is N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

What is the SMILES notation for N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The canonical SMILES for N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NC2CCCN(c3cc(C)ccc3F)C2)cc1.

What is the InChIKey of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The InChIKey is YPELYQYWIYDEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-15-5-8-17(9-6-15)22-26-27-23(31)29(22)14-21(30)25-18-4-3-11-28(13-18)20-12-16(2)7-10-19(20)24/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,25,30)(H,27,31).

What are the key properties of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 439.56 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 86966242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).