N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

C25H29ClN4O3S — CID 43930787

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43930787) has the molecular formula C25H29ClN4O3S and a molecular weight of 501.05 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 43930787
• Molecular Formula: C25H29ClN4O3S
• Molecular Weight: 501.05 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• SMILES: COc1ccc(-c2noc(CN3CCCC(C(=O)NCCSCc4ccc(Cl)cc4)C3)n2)cc1
• InChI: InChI=1S/C25H29ClN4O3S/c1-32-22-10-6-19(7-11-22)24-28-23(33-29-24)16-30-13-2-3-20(15-30)25(31)27-12-14-34-17-18-4-8-21(26)9-5-18/h4-11,20H,2-3,12-17H2,1H3,(H,27,31)
• InChIKey: IKCLNWRODNHSBM-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.05
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43930787) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is COc1ccc(-c2noc(CN3CCCC(C(=O)NCCSCc4ccc(Cl)cc4)C3)n2)cc1.

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

The InChIKey is IKCLNWRODNHSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3S/c1-32-22-10-6-19(7-11-22)24-28-23(33-29-24)16-30-13-2-3-20(15-30)25(31)27-12-14-34-17-18-4-8-21(26)9-5-18/h4-11,20H,2-3,12-17H2,1H3,(H,27,31).

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

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 501.05 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43930787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).