4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide

C22H22ClN5O2S2 — CID 4882531

About 4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide

4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide (PubChem CID 4882531) has the molecular formula C22H22ClN5O2S2 and a molecular weight of 488.04 g/mol. Its IUPAC name is 4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide
• PubChem CID: 4882531
• Molecular Formula: C22H22ClN5O2S2
• Molecular Weight: 488.04 g/mol
• Exact Mass: 487.09
• IUPAC Name: 4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide
• SMILES: O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)C1CCN(C(=O)Nc2ccccc2)CC1
• InChI: InChI=1S/C22H22ClN5O2S2/c23-17-8-6-15(7-9-17)14-31-22-27-26-20(32-22)25-19(29)16-10-12-28(13-11-16)21(30)24-18-4-2-1-3-5-18/h1-9,16H,10-14H2,(H,24,30)(H,25,26,29)
• InChIKey: NPOMQYLWDLTUCP-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.04
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide?

The IUPAC name of 4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide (CID 4882531) is 4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide?

The canonical SMILES for 4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide is O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)C1CCN(C(=O)Nc2ccccc2)CC1.

What is the InChIKey of 4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide?

The InChIKey is NPOMQYLWDLTUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S2/c23-17-8-6-15(7-9-17)14-31-22-27-26-20(32-22)25-19(29)16-10-12-28(13-11-16)21(30)24-18-4-2-1-3-5-18/h1-9,16H,10-14H2,(H,24,30)(H,25,26,29).

What are the key properties of 4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide?

4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide has a molecular weight of 488.04 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide is sourced from PubChem (CID 4882531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).