1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

C23H28Cl2N2OS — CID 43920798

About 1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (PubChem CID 43920798) has the molecular formula C23H28Cl2N2OS and a molecular weight of 451.46 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
• PubChem CID: 43920798
• Molecular Formula: C23H28Cl2N2OS
• Molecular Weight: 451.46 g/mol
• Exact Mass: 450.13
• IUPAC Name: 1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
• SMILES: Cc1ccc(CSCCNC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1
• InChI: InChI=1S/C23H28Cl2N2OS/c1-17-5-7-18(8-6-17)16-29-14-11-26-23(28)19-9-12-27(13-10-19)15-20-21(24)3-2-4-22(20)25/h2-8,19H,9-16H2,1H3,(H,26,28)
• InChIKey: AHXMSRWVTPMENM-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.46
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (CID 43920798) is 1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is Cc1ccc(CSCCNC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1.

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

The InChIKey is AHXMSRWVTPMENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2OS/c1-17-5-7-18(8-6-17)16-29-14-11-26-23(28)19-9-12-27(13-10-19)15-20-21(24)3-2-4-22(20)25/h2-8,19H,9-16H2,1H3,(H,26,28).

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

1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide has a molecular weight of 451.46 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 43920798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).