2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide

C23H26N6O3S — CID 652343

IUPAC2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nnc(Cn3cnc4ccccc43)n2C)c1
InChIInChI=1S/C23H26N6O3S/c1-4-31-16-10-11-20(32-5-2)18(12-16)25-22(30)14-33-23-27-26-21(28(23)3)13-29-15-24-17-8-6-7-9-19(17)29/h6-12,15H,4-5,13-14H2,1-3H3,(H,25,30)
InChIKeyGPMWWEGNWPQVTI-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.74
Rot. Bonds10

About 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide

2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide (PubChem CID 652343) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
PubChem CID652343
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nnc(Cn3cnc4ccccc43)n2C)c1
InChIInChI=1S/C23H26N6O3S/c1-4-31-16-10-11-20(32-5-2)18(12-16)25-22(30)14-33-23-27-26-21(28(23)3)13-29-15-24-17-8-6-7-9-19(17)29/h6-12,15H,4-5,13-14H2,1-3H3,(H,25,30)
InChIKeyGPMWWEGNWPQVTI-UHFFFAOYSA-N
XLogP3.74
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide (CID 652343) is 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide is CCOc1ccc(OCC)c(NC(=O)CSc2nnc(Cn3cnc4ccccc43)n2C)c1.
What is the InChIKey of 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
The InChIKey is GPMWWEGNWPQVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-4-31-16-10-11-20(32-5-2)18(12-16)25-22(30)14-33-23-27-26-21(28(23)3)13-29-15-24-17-8-6-7-9-19(17)29/h6-12,15H,4-5,13-14H2,1-3H3,(H,25,30).
What are the key properties of 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide has a molecular weight of 466.57 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide is sourced from PubChem (CID 652343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).