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

C24H24Cl4N4O2S — CID 43928311

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

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (PubChem CID 43928311) has the molecular formula C24H24Cl4N4O2S and a molecular weight of 574.36 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 43928311
• Molecular Formula: C24H24Cl4N4O2S
• Molecular Weight: 574.36 g/mol
• Exact Mass: 572.04
• IUPAC Name: N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
• SMILES: O=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)CC1
• InChI: InChI=1S/C24H24Cl4N4O2S/c25-16-4-5-17(21(28)12-16)23-30-22(34-31-23)13-32-9-6-15(7-10-32)24(33)29-8-11-35-14-18-19(26)2-1-3-20(18)27/h1-5,12,15H,6-11,13-14H2,(H,29,33)
• InChIKey: AXYWBQVQSMWCTO-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.36
LogP ≤ 5	6.61
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-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (CID 43928311) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is O=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)CC1.

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

The InChIKey is AXYWBQVQSMWCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl4N4O2S/c25-16-4-5-17(21(28)12-16)23-30-22(34-31-23)13-32-9-6-15(7-10-32)24(33)29-8-11-35-14-18-19(26)2-1-3-20(18)27/h1-5,12,15H,6-11,13-14H2,(H,29,33).

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

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide has a molecular weight of 574.36 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43928311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).