N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide

C19H24FN5O2S — CID 56576179

About N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide (PubChem CID 56576179) has the molecular formula C19H24FN5O2S and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
• PubChem CID: 56576179
• Molecular Formula: C19H24FN5O2S
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.16
• IUPAC Name: N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
• SMILES: CCn1c(CNC(=O)C2CCCN(C(=O)Cc3ccc(F)cc3)C2)n[nH]c1=S
• InChI: InChI=1S/C19H24FN5O2S/c1-2-25-16(22-23-19(25)28)11-21-18(27)14-4-3-9-24(12-14)17(26)10-13-5-7-15(20)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,21,27)(H,23,28)
• InChIKey: FUQUWHGRUMKUNC-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 83.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	2.20
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-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide?

The IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide (CID 56576179) is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide?

The canonical SMILES for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide is CCn1c(CNC(=O)C2CCCN(C(=O)Cc3ccc(F)cc3)C2)n[nH]c1=S.

What is the InChIKey of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide?

The InChIKey is FUQUWHGRUMKUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2S/c1-2-25-16(22-23-19(25)28)11-21-18(27)14-4-3-9-24(12-14)17(26)10-13-5-7-15(20)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,21,27)(H,23,28).

What are the key properties of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide?

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 56576179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).