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

C22H26Cl2N2OS — CID 45012752

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

1-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (PubChem CID 45012752) has the molecular formula C22H26Cl2N2OS and a molecular weight of 437.44 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
• PubChem CID: 45012752
• Molecular Formula: C22H26Cl2N2OS
• Molecular Weight: 437.44 g/mol
• Exact Mass: 436.11
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
• SMILES: O=C(NCCSCc1cccc(Cl)c1)C1CCN(Cc2ccccc2Cl)CC1
• InChI: InChI=1S/C22H26Cl2N2OS/c23-20-6-3-4-17(14-20)16-28-13-10-25-22(27)18-8-11-26(12-9-18)15-19-5-1-2-7-21(19)24/h1-7,14,18H,8-13,15-16H2,(H,25,27)
• InChIKey: QCWBFMFISUZSMS-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.44
LogP ≤ 5	5.26
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-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (CID 45012752) is 1-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is O=C(NCCSCc1cccc(Cl)c1)C1CCN(Cc2ccccc2Cl)CC1.

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

The InChIKey is QCWBFMFISUZSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2OS/c23-20-6-3-4-17(14-20)16-28-13-10-25-22(27)18-8-11-26(12-9-18)15-19-5-1-2-7-21(19)24/h1-7,14,18H,8-13,15-16H2,(H,25,27).

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

1-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide has a molecular weight of 437.44 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 45012752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).