4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide

C21H19ClN4O3S — CID 108752923

IUPAC4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
SMILESCOc1ccc(-c2csc3nc(NC(=O)CCCOc4ccc(Cl)cc4)nn23)cc1
InChIInChI=1S/C21H19ClN4O3S/c1-28-16-8-4-14(5-9-16)18-13-30-21-24-20(25-26(18)21)23-19(27)3-2-12-29-17-10-6-15(22)7-11-17/h4-11,13H,2-3,12H2,1H3,(H,23,25,27)
InChIKeyOUZBRJGMNKWRPK-UHFFFAOYSA-N
MW442.93 g/mol
LogP4.92
Rot. Bonds8

About 4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide

4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide (PubChem CID 108752923) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
PubChem CID108752923
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Name4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
SMILESCOc1ccc(-c2csc3nc(NC(=O)CCCOc4ccc(Cl)cc4)nn23)cc1
InChIInChI=1S/C21H19ClN4O3S/c1-28-16-8-4-14(5-9-16)18-13-30-21-24-20(25-26(18)21)23-19(27)3-2-12-29-17-10-6-15(22)7-11-17/h4-11,13H,2-3,12H2,1H3,(H,23,25,27)
InChIKeyOUZBRJGMNKWRPK-UHFFFAOYSA-N
XLogP4.92
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 108753035
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
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-naphthalen-2-yloxybutanamide
CID 108752423
N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 108764912
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-phenoxypropanamide
CID 108729048
2-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108729063
3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108802969
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxyacetamide
CID 108728536
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108729059
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-phenoxybutanamide
CID 108752294
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenoxyacetamide
CID 108728432
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenoxyacetamide
CID 108729017

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide (CID 108752923) is 4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide is COc1ccc(-c2csc3nc(NC(=O)CCCOc4ccc(Cl)cc4)nn23)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide?
The InChIKey is OUZBRJGMNKWRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-28-16-8-4-14(5-9-16)18-13-30-21-24-20(25-26(18)21)23-19(27)3-2-12-29-17-10-6-15(22)7-11-17/h4-11,13H,2-3,12H2,1H3,(H,23,25,27).
What are the key properties of 4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide?
4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide has a molecular weight of 442.93 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide is sourced from PubChem (CID 108752923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).