N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide

C22H19FN6O3S — CID 108752985

IUPACN'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide
SMILESCC(=O)Nc1ccc(-c2csc3nc(NC(=O)CCC(=O)Nc4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C22H19FN6O3S/c1-13(30)24-16-6-2-14(3-7-16)18-12-33-22-27-21(28-29(18)22)26-20(32)11-10-19(31)25-17-8-4-15(23)5-9-17/h2-9,12H,10-11H2,1H3,(H,24,30)(H,25,31)(H,26,28,32)
InChIKeySCXUASRIKWMZNF-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.91
Rot. Bonds7

About N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide

N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide (PubChem CID 108752985) has the molecular formula C22H19FN6O3S and a molecular weight of 466.50 g/mol. Its IUPAC name is N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide
PubChem CID108752985
Molecular FormulaC22H19FN6O3S
Molecular Weight466.50 g/mol
Exact Mass466.12
IUPAC NameN'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide
SMILESCC(=O)Nc1ccc(-c2csc3nc(NC(=O)CCC(=O)Nc4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C22H19FN6O3S/c1-13(30)24-16-6-2-14(3-7-16)18-12-33-22-27-21(28-29(18)22)26-20(32)11-10-19(31)25-17-8-4-15(23)5-9-17/h2-9,12H,10-11H2,1H3,(H,24,30)(H,25,31)(H,26,28,32)
InChIKeySCXUASRIKWMZNF-UHFFFAOYSA-N
XLogP3.91
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108728321
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxyacetamide
CID 108729264
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide
CID 108729254
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-chlorophenyl)propanamide
CID 108729177
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 108753035
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methylphenoxy)propanamide
CID 108811234
N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide
CID 108772640
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-phenoxybutanamide
CID 108752294
N-[6-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-6-oxohexyl]benzamide
CID 108729171
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-(3,5-dimethylphenoxy)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728379
2-(2-ethylphenoxy)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728300

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide?
The IUPAC name of N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide (CID 108752985) is N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide.
What is the SMILES notation for N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide?
The canonical SMILES for N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide is CC(=O)Nc1ccc(-c2csc3nc(NC(=O)CCC(=O)Nc4ccc(F)cc4)nn23)cc1.
What is the InChIKey of N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide?
The InChIKey is SCXUASRIKWMZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3S/c1-13(30)24-16-6-2-14(3-7-16)18-12-33-22-27-21(28-29(18)22)26-20(32)11-10-19(31)25-17-8-4-15(23)5-9-17/h2-9,12H,10-11H2,1H3,(H,24,30)(H,25,31)(H,26,28,32).
What are the key properties of N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide?
N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide has a molecular weight of 466.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide is sourced from PubChem (CID 108752985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).