2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide

C23H29N5O2S — CID 24501483

IUPAC2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
SMILESCc1ccc(CN(C)C(=O)CSc2nnc(COc3c(C)cccc3C)n2N)c(C)c1
InChIInChI=1S/C23H29N5O2S/c1-15-9-10-19(18(4)11-15)12-27(5)21(29)14-31-23-26-25-20(28(23)24)13-30-22-16(2)7-6-8-17(22)3/h6-11H,12-14,24H2,1-5H3
InChIKeyWTIKAANGKKBQLO-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.56
Rot. Bonds8

About 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide

2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide (PubChem CID 24501483) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
PubChem CID24501483
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
SMILESCc1ccc(CN(C)C(=O)CSc2nnc(COc3c(C)cccc3C)n2N)c(C)c1
InChIInChI=1S/C23H29N5O2S/c1-15-9-10-19(18(4)11-15)12-27(5)21(29)14-31-23-26-25-20(28(23)24)13-30-22-16(2)7-6-8-17(22)3/h6-11H,12-14,24H2,1-5H3
InChIKeyWTIKAANGKKBQLO-UHFFFAOYSA-N
XLogP3.56
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 9451771
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
CID 24501472
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 7628484
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 24501497
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-ethylacetamide
CID 7630924
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 24501526
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 7630925
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8614775
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 8614721
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 92546870
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 40568287
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 33450290

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide (CID 24501483) is 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide is Cc1ccc(CN(C)C(=O)CSc2nnc(COc3c(C)cccc3C)n2N)c(C)c1.
What is the InChIKey of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
The InChIKey is WTIKAANGKKBQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-15-9-10-19(18(4)11-15)12-27(5)21(29)14-31-23-26-25-20(28(23)24)13-30-22-16(2)7-6-8-17(22)3/h6-11H,12-14,24H2,1-5H3.
What are the key properties of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide has a molecular weight of 439.59 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 24501483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).