2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C16H12F2N4O2S3 — CID 3220538

About 2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3220538) has the molecular formula C16H12F2N4O2S3 and a molecular weight of 426.50 g/mol. Its IUPAC name is 2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 3220538
• Molecular Formula: C16H12F2N4O2S3
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.01
• IUPAC Name: 2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1cccs1
• InChI: InChI=1S/C16H12F2N4O2S3/c17-10-4-1-5-11(18)13(10)14(24)20-15-21-22-16(27-15)26-8-12(23)19-7-9-3-2-6-25-9/h1-6H,7-8H2,(H,19,23)(H,20,21,24)
• InChIKey: BHSCOTOHCZWYLD-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
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 2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 3220538) is 2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1cccs1.

What is the InChIKey of 2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is BHSCOTOHCZWYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O2S3/c17-10-4-1-5-11(18)13(10)14(24)20-15-21-22-16(27-15)26-8-12(23)19-7-9-3-2-6-25-9/h1-6H,7-8H2,(H,19,23)(H,20,21,24).

What are the key properties of 2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 426.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3220538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).