2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide

C31H26N6O2S — CID 134139205

IUPAC2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cc(Cn3c(-c4cccs4)nc(-c4ccccc4)c3-c3ccccc3)nn2)cc1
InChIInChI=1S/C31H26N6O2S/c1-39-26-16-14-24(15-17-26)32-28(38)21-36-19-25(34-35-36)20-37-30(23-11-6-3-7-12-23)29(22-9-4-2-5-10-22)33-31(37)27-13-8-18-40-27/h2-19H,20-21H2,1H3,(H,32,38)
InChIKeyVTXKZXAUPDZTAM-UHFFFAOYSA-N
MW546.66 g/mol
LogP6.23
Rot. Bonds9

About 2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide

2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 134139205) has the molecular formula C31H26N6O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is 2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID134139205
Molecular FormulaC31H26N6O2S
Molecular Weight546.66 g/mol
Exact Mass546.18
IUPAC Name2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cc(Cn3c(-c4cccs4)nc(-c4ccccc4)c3-c3ccccc3)nn2)cc1
InChIInChI=1S/C31H26N6O2S/c1-39-26-16-14-24(15-17-26)32-28(38)21-36-19-25(34-35-36)20-37-30(23-11-6-3-7-12-23)29(22-9-4-2-5-10-22)33-31(37)27-13-8-18-40-27/h2-19H,20-21H2,1H3,(H,32,38)
InChIKeyVTXKZXAUPDZTAM-UHFFFAOYSA-N
XLogP6.23
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide (CID 134139205) is 2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2cc(Cn3c(-c4cccs4)nc(-c4ccccc4)c3-c3ccccc3)nn2)cc1.
What is the InChIKey of 2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is VTXKZXAUPDZTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O2S/c1-39-26-16-14-24(15-17-26)32-28(38)21-36-19-25(34-35-36)20-37-30(23-11-6-3-7-12-23)29(22-9-4-2-5-10-22)33-31(37)27-13-8-18-40-27/h2-19H,20-21H2,1H3,(H,32,38).
What are the key properties of 2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide?
2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 546.66 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 134139205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).