2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide

C21H19ClN4O3S — CID 108752902

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
SMILESCOc1ccc(-c2csc3nc(NC(=O)COc4cc(C)c(Cl)c(C)c4)nn23)cc1
InChIInChI=1S/C21H19ClN4O3S/c1-12-8-16(9-13(2)19(12)22)29-10-18(27)23-20-24-21-26(25-20)17(11-30-21)14-4-6-15(28-3)7-5-14/h4-9,11H,10H2,1-3H3,(H,23,25,27)
InChIKeyPDWHSGJBYVYZMJ-UHFFFAOYSA-N
MW442.93 g/mol
LogP4.75
Rot. Bonds6

About 2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide

2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide (PubChem CID 108752902) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
PubChem CID108752902
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
SMILESCOc1ccc(-c2csc3nc(NC(=O)COc4cc(C)c(Cl)c(C)c4)nn23)cc1
InChIInChI=1S/C21H19ClN4O3S/c1-12-8-16(9-13(2)19(12)22)29-10-18(27)23-20-24-21-26(25-20)17(11-30-21)14-4-6-15(28-3)7-5-14/h4-9,11H,10H2,1-3H3,(H,23,25,27)
InChIKeyPDWHSGJBYVYZMJ-UHFFFAOYSA-N
XLogP4.75
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenoxyacetamide
CID 108729017
4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108752424
2-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108729063
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108729120
2-(3,5-dimethylphenoxy)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728379
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108729059
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenoxyacetamide
CID 108728432
4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108752923
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxyacetamide
CID 108728536
2-methoxy-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728076
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108811523
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-phenoxypropanamide
CID 108729048

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide?
The IUPAC name of 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) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide is COc1ccc(-c2csc3nc(NC(=O)COc4cc(C)c(Cl)c(C)c4)nn23)cc1.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide?
The InChIKey is PDWHSGJBYVYZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-12-8-16(9-13(2)19(12)22)29-10-18(27)23-20-24-21-26(25-20)17(11-30-21)14-4-6-15(28-3)7-5-14/h4-9,11H,10H2,1-3H3,(H,23,25,27).
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide has a molecular weight of 442.93 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide is sourced from PubChem (CID 108752902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).