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

C25H28BrClN4O2S — CID 43932701

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]piperidine-3-carboxamide (PubChem CID 43932701) has the molecular formula C25H28BrClN4O2S and a molecular weight of 563.95 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]piperidine-3-carboxamide
• PubChem CID: 43932701
• Molecular Formula: C25H28BrClN4O2S
• Molecular Weight: 563.95 g/mol
• Exact Mass: 562.08
• IUPAC Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]piperidine-3-carboxamide
• SMILES: O=C(NCCCSCc1cccc(Cl)c1)C1CCCN(Cc2nc(-c3cccc(Br)c3)no2)C1
• InChI: InChI=1S/C25H28BrClN4O2S/c26-21-8-2-6-19(14-21)24-29-23(33-30-24)16-31-11-3-7-20(15-31)25(32)28-10-4-12-34-17-18-5-1-9-22(27)13-18/h1-2,5-6,8-9,13-14,20H,3-4,7,10-12,15-17H2,(H,28,32)
• InChIKey: WSVUMHRBERIQTA-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.95
LogP ≤ 5	5.80
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-[3-[(3-chlorophenyl)methylsulfanyl]propyl]piperidine-3-carboxamide?

The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]piperidine-3-carboxamide (CID 43932701) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]piperidine-3-carboxamide is O=C(NCCCSCc1cccc(Cl)c1)C1CCCN(Cc2nc(-c3cccc(Br)c3)no2)C1.

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

The InChIKey is WSVUMHRBERIQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrClN4O2S/c26-21-8-2-6-19(14-21)24-29-23(33-30-24)16-31-11-3-7-20(15-31)25(32)28-10-4-12-34-17-18-5-1-9-22(27)13-18/h1-2,5-6,8-9,13-14,20H,3-4,7,10-12,15-17H2,(H,28,32).

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]piperidine-3-carboxamide has a molecular weight of 563.95 g/mol, XLogP of 5.80, 10 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-[3-[(3-chlorophenyl)methylsulfanyl]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 43932701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).