2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

C44H36F2N8O2S4 — CID 123932199

About 2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 123932199) has the molecular formula C44H36F2N8O2S4 and a molecular weight of 875.09 g/mol. Its IUPAC name is 2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
• PubChem CID: 123932199
• Molecular Formula: C44H36F2N8O2S4
• Molecular Weight: 875.09 g/mol
• Exact Mass: 874.18
• IUPAC Name: 2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
• SMILES: CC(Sc1nnc(-c2ccc(-c3ccc(NC(=O)CSc4nnc(-c5cccs5)n4C(F)(F)c4ccccc4)cc3)s2)n1C(C)c1ccccc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C44H36F2N8O2S4/c1-28(30-13-6-3-7-14-30)53-39(49-51-42(53)59-29(2)41(56)48-33-17-10-5-11-18-33)37-25-24-35(60-37)31-20-22-34(23-21-31)47-38(55)27-58-43-52-50-40(36-19-12-26-57-36)54(43)44(45,46)32-15-8-4-9-16-32/h3-26,28-29H,27H2,1-2H3,(H,47,55)(H,48,56)
• InChIKey: JZXIOBQJCIVMAK-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.09
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?

The IUPAC name of 2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 123932199) is 2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

What is the SMILES notation for 2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?

The canonical SMILES for 2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is CC(Sc1nnc(-c2ccc(-c3ccc(NC(=O)CSc4nnc(-c5cccs5)n4C(F)(F)c4ccccc4)cc3)s2)n1C(C)c1ccccc1)C(=O)Nc1ccccc1.

What is the InChIKey of 2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?

The InChIKey is JZXIOBQJCIVMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36F2N8O2S4/c1-28(30-13-6-3-7-14-30)53-39(49-51-42(53)59-29(2)41(56)48-33-17-10-5-11-18-33)37-25-24-35(60-37)31-20-22-34(23-21-31)47-38(55)27-58-43-52-50-40(36-19-12-26-57-36)54(43)44(45,46)32-15-8-4-9-16-32/h3-26,28-29H,27H2,1-2H3,(H,47,55)(H,48,56).

What are the key properties of 2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?

2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 875.09 g/mol, XLogP of 11.05, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 123932199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).