N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide

C22H22N4O2S — CID 108752016

IUPACN-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(-c2csc3nc(NC(=O)COc4c(C)ccc(C)c4C)nn23)cc1
InChIInChI=1S/C22H22N4O2S/c1-13-5-9-17(10-6-13)18-12-29-22-24-21(25-26(18)22)23-19(27)11-28-20-15(3)8-7-14(2)16(20)4/h5-10,12H,11H2,1-4H3,(H,23,25,27)
InChIKeyKHJHXPSEDYMDHZ-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.71
Rot. Bonds5

About N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide

N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide (PubChem CID 108752016) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide
PubChem CID108752016
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(-c2csc3nc(NC(=O)COc4c(C)ccc(C)c4C)nn23)cc1
InChIInChI=1S/C22H22N4O2S/c1-13-5-9-17(10-6-13)18-12-29-22-24-21(25-26(18)22)23-19(27)11-28-20-15(3)8-7-14(2)16(20)4/h5-10,12H,11H2,1-4H3,(H,23,25,27)
InChIKeyKHJHXPSEDYMDHZ-UHFFFAOYSA-N
XLogP4.71
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108753021
2-methoxy-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728076
N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-2-(2,3,5-trimethylphenoxy)acetamide
CID 108727880
2-(3,5-dimethylphenoxy)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728379
2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108752902
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenoxyacetamide
CID 108729017
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxyacetamide
CID 108728536
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 108729261
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 108728353
2-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108729063
4-(3,4-dimethylphenyl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108728065
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methylphenoxy)propanamide
CID 108811234

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide?
The IUPAC name of N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide (CID 108752016) is N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide is Cc1ccc(-c2csc3nc(NC(=O)COc4c(C)ccc(C)c4C)nn23)cc1.
What is the InChIKey of N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide?
The InChIKey is KHJHXPSEDYMDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-13-5-9-17(10-6-13)18-12-29-22-24-21(25-26(18)22)23-19(27)11-28-20-15(3)8-7-14(2)16(20)4/h5-10,12H,11H2,1-4H3,(H,23,25,27).
What are the key properties of N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide?
N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide has a molecular weight of 406.51 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 108752016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).