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

C22H24Cl4N2OS — CID 43922594

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

1-[(3,4-dichlorophenyl)methyl]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (PubChem CID 43922594) has the molecular formula C22H24Cl4N2OS and a molecular weight of 506.33 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-dichlorophenyl)methyl]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
• PubChem CID: 43922594
• Molecular Formula: C22H24Cl4N2OS
• Molecular Weight: 506.33 g/mol
• Exact Mass: 504.04
• IUPAC Name: 1-[(3,4-dichlorophenyl)methyl]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
• SMILES: O=C(NCCSCc1ccc(Cl)cc1Cl)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C22H24Cl4N2OS/c23-18-3-2-17(20(25)12-18)14-30-10-7-27-22(29)16-5-8-28(9-6-16)13-15-1-4-19(24)21(26)11-15/h1-4,11-12,16H,5-10,13-14H2,(H,27,29)
• InChIKey: UPFWDCDLGOQFQW-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.33
LogP ≤ 5	6.56
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-[(3,4-dichlorophenyl)methyl]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (CID 43922594) is 1-[(3,4-dichlorophenyl)methyl]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is O=C(NCCSCc1ccc(Cl)cc1Cl)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.

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

The InChIKey is UPFWDCDLGOQFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl4N2OS/c23-18-3-2-17(20(25)12-18)14-30-10-7-27-22(29)16-5-8-28(9-6-16)13-15-1-4-19(24)21(26)11-15/h1-4,11-12,16H,5-10,13-14H2,(H,27,29).

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

1-[(3,4-dichlorophenyl)methyl]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide has a molecular weight of 506.33 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dichlorophenyl)methyl]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 43922594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).