4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide

C22H20N4O2S — CID 108727904

IUPAC4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2nc3scc(-c4ccccc4)n3n2)cc1C
InChIInChI=1S/C22H20N4O2S/c1-14-8-9-17(12-15(14)2)19(27)10-11-20(28)23-21-24-22-26(25-21)18(13-29-22)16-6-4-3-5-7-16/h3-9,12-13H,10-11H2,1-2H3,(H,23,25,28)
InChIKeyKNFGZVBGKRFFKS-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.68
Rot. Bonds6

About 4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide

4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide (PubChem CID 108727904) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide
PubChem CID108727904
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2nc3scc(-c4ccccc4)n3n2)cc1C
InChIInChI=1S/C22H20N4O2S/c1-14-8-9-17(12-15(14)2)19(27)10-11-20(28)23-21-24-22-26(25-21)18(13-29-22)16-6-4-3-5-7-16/h3-9,12-13H,10-11H2,1-2H3,(H,23,25,28)
InChIKeyKNFGZVBGKRFFKS-UHFFFAOYSA-N
XLogP4.68
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dimethylphenyl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108728065
4-(3,4-dimethylphenyl)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108808026
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-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide
CID 108729091
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108728520
4-(3,4-dimethylphenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-oxobutanamide
CID 108727737
N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide
CID 108807375
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108728212
4-(4-methylphenyl)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108807666
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide
CID 108811515
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 108729080
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3,4-dimethylbenzamide
CID 108729041

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide (CID 108727904) is 4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide is Cc1ccc(C(=O)CCC(=O)Nc2nc3scc(-c4ccccc4)n3n2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide?
The InChIKey is KNFGZVBGKRFFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14-8-9-17(12-15(14)2)19(27)10-11-20(28)23-21-24-22-26(25-21)18(13-29-22)16-6-4-3-5-7-16/h3-9,12-13H,10-11H2,1-2H3,(H,23,25,28).
What are the key properties of 4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide?
4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide has a molecular weight of 404.50 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide is sourced from PubChem (CID 108727904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).