1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

C20H19ClN4O2S3 — CID 55382449

About 1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 55382449) has the molecular formula C20H19ClN4O2S3 and a molecular weight of 479.05 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
• PubChem CID: 55382449
• Molecular Formula: C20H19ClN4O2S3
• Molecular Weight: 479.05 g/mol
• Exact Mass: 478.04
• IUPAC Name: 1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
• SMILES: O=C(Nc1nnc(SCc2cccs2)s1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C20H19ClN4O2S3/c21-15-7-5-13(6-8-15)18(27)25-9-1-3-14(11-25)17(26)22-19-23-24-20(30-19)29-12-16-4-2-10-28-16/h2,4-8,10,14H,1,3,9,11-12H2,(H,22,23,26)
• InChIKey: FGVPAJCRHXZTMY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.05
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

The IUPAC name of 1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 55382449) is 1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for 1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

The canonical SMILES for 1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is O=C(Nc1nnc(SCc2cccs2)s1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1.

What is the InChIKey of 1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

The InChIKey is FGVPAJCRHXZTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S3/c21-15-7-5-13(6-8-15)18(27)25-9-1-3-14(11-25)17(26)22-19-23-24-20(30-19)29-12-16-4-2-10-28-16/h2,4-8,10,14H,1,3,9,11-12H2,(H,22,23,26).

What are the key properties of 1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 479.05 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 55382449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).