2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C26H24N6O2S — CID 10791039

IUPAC2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(COc3ccc(-c4nc5ccccc5[nH]4)cc3)n2C)cc1
InChIInChI=1S/C26H24N6O2S/c1-17-7-11-19(12-8-17)27-24(33)16-35-26-31-30-23(32(26)2)15-34-20-13-9-18(10-14-20)25-28-21-5-3-4-6-22(21)29-25/h3-14H,15-16H2,1-2H3,(H,27,33)(H,28,29)
InChIKeyLSRORDDEPIHOIO-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.98
Rot. Bonds8

About 2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 10791039) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is 2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID10791039
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC Name2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(COc3ccc(-c4nc5ccccc5[nH]4)cc3)n2C)cc1
InChIInChI=1S/C26H24N6O2S/c1-17-7-11-19(12-8-17)27-24(33)16-35-26-31-30-23(32(26)2)15-34-20-13-9-18(10-14-20)25-28-21-5-3-4-6-22(21)29-25/h3-14H,15-16H2,1-2H3,(H,27,33)(H,28,29)
InChIKeyLSRORDDEPIHOIO-UHFFFAOYSA-N
XLogP4.98
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 163329363
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17304578
2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17305360
2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 4204012
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 21165924
ethyl 4-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17269504
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 19733442
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 43021407
N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3944669
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43008896
N-(4-ethylphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633540
2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 126355303

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 10791039) is 2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(COc3ccc(-c4nc5ccccc5[nH]4)cc3)n2C)cc1.
What is the InChIKey of 2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is LSRORDDEPIHOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-17-7-11-19(12-8-17)27-24(33)16-35-26-31-30-23(32(26)2)15-34-20-13-9-18(10-14-20)25-28-21-5-3-4-6-22(21)29-25/h3-14H,15-16H2,1-2H3,(H,27,33)(H,28,29).
What are the key properties of 2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 484.59 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 10791039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).