N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

C25H28ClFN4O2S — CID 43929572

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43929572) has the molecular formula C25H28ClFN4O2S and a molecular weight of 503.04 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 43929572
• Molecular Formula: C25H28ClFN4O2S
• Molecular Weight: 503.04 g/mol
• Exact Mass: 502.16
• IUPAC Name: N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• SMILES: Cc1ccccc1-c1noc(CN2CCCC(C(=O)NCCSCc3c(F)cccc3Cl)C2)n1
• InChI: InChI=1S/C25H28ClFN4O2S/c1-17-6-2-3-8-19(17)24-29-23(33-30-24)15-31-12-5-7-18(14-31)25(32)28-11-13-34-16-20-21(26)9-4-10-22(20)27/h2-4,6,8-10,18H,5,7,11-16H2,1H3,(H,28,32)
• InChIKey: QGQPTCILQRZWPL-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.04
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
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 N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43929572) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?

The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is Cc1ccccc1-c1noc(CN2CCCC(C(=O)NCCSCc3c(F)cccc3Cl)C2)n1.

What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?

The InChIKey is QGQPTCILQRZWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O2S/c1-17-6-2-3-8-19(17)24-29-23(33-30-24)15-31-12-5-7-18(14-31)25(32)28-11-13-34-16-20-21(26)9-4-10-22(20)27/h2-4,6,8-10,18H,5,7,11-16H2,1H3,(H,28,32).

What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 503.04 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43929572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).