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

C24H26BrClN4O2S — CID 43927148

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (PubChem CID 43927148) has the molecular formula C24H26BrClN4O2S and a molecular weight of 549.92 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
• PubChem CID: 43927148
• Molecular Formula: C24H26BrClN4O2S
• Molecular Weight: 549.92 g/mol
• Exact Mass: 548.06
• IUPAC Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
• SMILES: O=C(NCCSCc1ccc(Cl)cc1)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1
• InChI: InChI=1S/C24H26BrClN4O2S/c25-20-3-1-2-19(14-20)23-28-22(32-29-23)15-30-11-8-18(9-12-30)24(31)27-10-13-33-16-17-4-6-21(26)7-5-17/h1-7,14,18H,8-13,15-16H2,(H,27,31)
• InChIKey: RGWOLXONCRUVRU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.92
LogP ≤ 5	5.41
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-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (CID 43927148) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is O=C(NCCSCc1ccc(Cl)cc1)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1.

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

The InChIKey is RGWOLXONCRUVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN4O2S/c25-20-3-1-2-19(14-20)23-28-22(32-29-23)15-30-11-8-18(9-12-30)24(31)27-10-13-33-16-17-4-6-21(26)7-5-17/h1-7,14,18H,8-13,15-16H2,(H,27,31).

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide has a molecular weight of 549.92 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 43927148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).