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

C44H36F2N8O2S4 — CID 123633812

IUPAC2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nnc(-c2csc(-c3ccc(NC(=O)CSc4nnc(-c5ccsc5)n4C(F)(F)c4ccccc4)cc3)c2)n1C(C)c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C44H36F2N8O2S4/c1-28(30-12-6-3-7-13-30)53-39(49-51-42(53)60-29(2)41(56)48-35-16-10-5-11-17-35)33-24-37(58-26-33)31-18-20-36(21-19-31)47-38(55)27-59-43-52-50-40(32-22-23-57-25-32)54(43)44(45,46)34-14-8-4-9-15-34/h3-26,28-29H,27H2,1-2H3,(H,47,55)(H,48,56)
InChIKeySJRMSQYPVQKFHQ-UHFFFAOYSA-N
MW875.09 g/mol
LogP11.05
Rot. Bonds15

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

2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 123633812) 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-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
PubChem CID123633812
Molecular FormulaC44H36F2N8O2S4
Molecular Weight875.09 g/mol
Exact Mass874.18
IUPAC Name2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nnc(-c2csc(-c3ccc(NC(=O)CSc4nnc(-c5ccsc5)n4C(F)(F)c4ccccc4)cc3)c2)n1C(C)c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C44H36F2N8O2S4/c1-28(30-12-6-3-7-13-30)53-39(49-51-42(53)60-29(2)41(56)48-35-16-10-5-11-17-35)33-24-37(58-26-33)31-18-20-36(21-19-31)47-38(55)27-59-43-52-50-40(32-22-23-57-25-32)54(43)44(45,46)34-14-8-4-9-15-34/h3-26,28-29H,27H2,1-2H3,(H,47,55)(H,48,56)
InChIKeySJRMSQYPVQKFHQ-UHFFFAOYSA-N
XLogP11.05
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.09
LogP ≤ 511.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-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-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 123633812) is 2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-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-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-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-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is CC(Sc1nnc(-c2csc(-c3ccc(NC(=O)CSc4nnc(-c5ccsc5)n4C(F)(F)c4ccccc4)cc3)c2)n1C(C)c1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is SJRMSQYPVQKFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36F2N8O2S4/c1-28(30-12-6-3-7-13-30)53-39(49-51-42(53)60-29(2)41(56)48-35-16-10-5-11-17-35)33-24-37(58-26-33)31-18-20-36(21-19-31)47-38(55)27-59-43-52-50-40(32-22-23-57-25-32)54(43)44(45,46)34-14-8-4-9-15-34/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-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-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-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 123633812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).