N-[3-(4-chlorophenyl)sulfanylpropyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide

C25H29ClN4O2S — CID 38140998

About N-[3-(4-chlorophenyl)sulfanylpropyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide

N-[3-(4-chlorophenyl)sulfanylpropyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (PubChem CID 38140998) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)sulfanylpropyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)sulfanylpropyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 38140998
• Molecular Formula: C25H29ClN4O2S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.17
• IUPAC Name: N-[3-(4-chlorophenyl)sulfanylpropyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
• SMILES: Cc1cccc(-c2noc(CN3CCC(C(=O)NCCCSc4ccc(Cl)cc4)CC3)n2)c1
• InChI: InChI=1S/C25H29ClN4O2S/c1-18-4-2-5-20(16-18)24-28-23(32-29-24)17-30-13-10-19(11-14-30)25(31)27-12-3-15-33-22-8-6-21(26)7-9-22/h2,4-9,16,19H,3,10-15,17H2,1H3,(H,27,31)
• InChIKey: TZEZEJHGRBXORY-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	5.21
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-[3-(4-chlorophenyl)sulfanylpropyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-[3-(4-chlorophenyl)sulfanylpropyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (CID 38140998) is N-[3-(4-chlorophenyl)sulfanylpropyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[3-(4-chlorophenyl)sulfanylpropyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is Cc1cccc(-c2noc(CN3CCC(C(=O)NCCCSc4ccc(Cl)cc4)CC3)n2)c1.

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

The InChIKey is TZEZEJHGRBXORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-18-4-2-5-20(16-18)24-28-23(32-29-24)17-30-13-10-19(11-14-30)25(31)27-12-3-15-33-22-8-6-21(26)7-9-22/h2,4-9,16,19H,3,10-15,17H2,1H3,(H,27,31).

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

N-[3-(4-chlorophenyl)sulfanylpropyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide has a molecular weight of 485.05 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)sulfanylpropyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 38140998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).