2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C16H12F3N3OS3 — CID 40827646

About 2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 40827646) has the molecular formula C16H12F3N3OS3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 40827646
• Molecular Formula: C16H12F3N3OS3
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.01
• IUPAC Name: 2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1cccs1)Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1
• InChI: InChI=1S/C16H12F3N3OS3/c17-16(18,19)11-4-1-3-10(7-11)9-25-15-22-21-14(26-15)20-13(23)8-12-5-2-6-24-12/h1-7H,8-9H2,(H,20,21,23)
• InChIKey: TYGSSSXBKQQFKY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
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 2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 40827646) is 2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccs1)Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1.

What is the InChIKey of 2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is TYGSSSXBKQQFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS3/c17-16(18,19)11-4-1-3-10(7-11)9-25-15-22-21-14(26-15)20-13(23)8-12-5-2-6-24-12/h1-7H,8-9H2,(H,20,21,23).

What are the key properties of 2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 415.49 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 40827646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).