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

C28H34ClFN4O2S — CID 43932061

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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (PubChem CID 43932061) has the molecular formula C28H34ClFN4O2S and a molecular weight of 545.12 g/mol. Its IUPAC name is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
• PubChem CID: 43932061
• Molecular Formula: C28H34ClFN4O2S
• Molecular Weight: 545.12 g/mol
• Exact Mass: 544.21
• IUPAC Name: 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
• SMILES: CC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)NCCSCc4c(F)cccc4Cl)C3)n2)cc1
• InChI: InChI=1S/C28H34ClFN4O2S/c1-28(2,3)21-11-9-19(10-12-21)26-32-25(36-33-26)17-34-14-5-6-20(16-34)27(35)31-13-15-37-18-22-23(29)7-4-8-24(22)30/h4,7-12,20H,5-6,13-18H2,1-3H3,(H,31,35)
• InChIKey: UPFILGUFVPGQDP-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.12
LogP ≤ 5	6.09
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 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?

The IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (CID 43932061) is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is CC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)NCCSCc4c(F)cccc4Cl)C3)n2)cc1.

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

The InChIKey is UPFILGUFVPGQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN4O2S/c1-28(2,3)21-11-9-19(10-12-21)26-32-25(36-33-26)17-34-14-5-6-20(16-34)27(35)31-13-15-37-18-22-23(29)7-4-8-24(22)30/h4,7-12,20H,5-6,13-18H2,1-3H3,(H,31,35).

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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide has a molecular weight of 545.12 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 43932061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).