2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C24H18F6N6O4S4 — CID 163515762

About 2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 163515762) has the molecular formula C24H18F6N6O4S4 and a molecular weight of 696.70 g/mol. Its IUPAC name is 2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 163515762
• Molecular Formula: C24H18F6N6O4S4
• Molecular Weight: 696.70 g/mol
• Exact Mass: 696.02
• IUPAC Name: 2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(SCCSc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)s1
• InChI: InChI=1S/C24H18F6N6O4S4/c25-23(26,27)39-15-5-1-3-13(9-15)11-17(37)31-19-33-35-21(43-19)41-7-8-42-22-36-34-20(44-22)32-18(38)12-14-4-2-6-16(10-14)40-24(28,29)30/h1-6,9-10H,7-8,11-12H2,(H,31,33,37)(H,32,34,38)
• InChIKey: DGPAGAKXIOKWRI-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.70
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 163515762) is 2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(SCCSc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)s1.

What is the InChIKey of 2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is DGPAGAKXIOKWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N6O4S4/c25-23(26,27)39-15-5-1-3-13(9-15)11-17(37)31-19-33-35-21(43-19)41-7-8-42-22-36-34-20(44-22)32-18(38)12-14-4-2-6-16(10-14)40-24(28,29)30/h1-6,9-10H,7-8,11-12H2,(H,31,33,37)(H,32,34,38).

What are the key properties of 2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 696.70 g/mol, XLogP of 6.43, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 163515762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).