4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide

C23H22ClN5O2S — CID 108752352

IUPAC4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)Nc2nc3scc(-c4ccc(Cl)cc4)n3n2)cc1
InChIInChI=1S/C23H22ClN5O2S/c1-23(2,3)16-8-4-15(5-9-16)20(31)25-12-19(30)26-21-27-22-29(28-21)18(13-32-22)14-6-10-17(24)11-7-14/h4-11,13H,12H2,1-3H3,(H,25,31)(H,26,28,30)
InChIKeyVSQHITUFWTUFRU-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.78
Rot. Bonds5

About 4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide

4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 108752352) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide
PubChem CID108752352
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC Name4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)Nc2nc3scc(-c4ccc(Cl)cc4)n3n2)cc1
InChIInChI=1S/C23H22ClN5O2S/c1-23(2,3)16-8-4-15(5-9-16)20(31)25-12-19(30)26-21-27-22-29(28-21)18(13-32-22)14-6-10-17(24)11-7-14/h4-11,13H,12H2,1-3H3,(H,25,31)(H,26,28,30)
InChIKeyVSQHITUFWTUFRU-UHFFFAOYSA-N
XLogP4.78
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728483
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxyacetamide
CID 108728536
N-[6-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-6-oxohexyl]benzamide
CID 108728436
4-(4-chlorophenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide
CID 108727919
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3,4,5-triethoxybenzamide
CID 108752346
N-[2-[[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide
CID 108752703
N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-propan-2-ylbenzamide
CID 108728014
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenoxyacetamide
CID 108728432
4-chloro-N-(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108763069
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-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-chlorophenyl)propanamide
CID 108729177
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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide (CID 108752352) is 4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide is CC(C)(C)c1ccc(C(=O)NCC(=O)Nc2nc3scc(-c4ccc(Cl)cc4)n3n2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is VSQHITUFWTUFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-23(2,3)16-8-4-15(5-9-16)20(31)25-12-19(30)26-21-27-22-29(28-21)18(13-32-22)14-6-10-17(24)11-7-14/h4-11,13H,12H2,1-3H3,(H,25,31)(H,26,28,30).
What are the key properties of 4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide?
4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 467.98 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 108752352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).