2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide

C22H19N5O2S — CID 108728038

IUPAC2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
SMILESCc1ccc(-c2csc3nc(NC(=O)Cc4noc5cc(C)c(C)cc45)nn23)cc1
InChIInChI=1S/C22H19N5O2S/c1-12-4-6-15(7-5-12)18-11-30-22-24-21(25-27(18)22)23-20(28)10-17-16-8-13(2)14(3)9-19(16)29-26-17/h4-9,11H,10H2,1-3H3,(H,23,25,28)
InChIKeyXXFDWASPKITNND-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.71
Rot. Bonds4

About 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide

2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide (PubChem CID 108728038) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
PubChem CID108728038
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
SMILESCc1ccc(-c2csc3nc(NC(=O)Cc4noc5cc(C)c(C)cc45)nn23)cc1
InChIInChI=1S/C22H19N5O2S/c1-12-4-6-15(7-5-12)18-11-30-22-24-21(25-27(18)22)23-20(28)10-17-16-8-13(2)14(3)9-19(16)29-26-17/h4-9,11H,10H2,1-3H3,(H,23,25,28)
InChIKeyXXFDWASPKITNND-UHFFFAOYSA-N
XLogP4.71
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108742421
2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide
CID 108727907
2-(5-methyl-1,2-benzoxazol-3-yl)-N-(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide
CID 108740573
2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108806080
N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108752016
2-methoxy-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728076
4-(3,4-dimethylphenyl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108728065
2,2-dimethyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108728011
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(3,4-dimethylphenyl)acetamide
CID 108792125
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(2,6-dimethylphenyl)acetamide
CID 108792145
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108728181
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108728321

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide?
The IUPAC name of 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide (CID 108728038) is 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide is Cc1ccc(-c2csc3nc(NC(=O)Cc4noc5cc(C)c(C)cc45)nn23)cc1.
What is the InChIKey of 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide?
The InChIKey is XXFDWASPKITNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-12-4-6-15(7-5-12)18-11-30-22-24-21(25-27(18)22)23-20(28)10-17-16-8-13(2)14(3)9-19(16)29-26-17/h4-9,11H,10H2,1-3H3,(H,23,25,28).
What are the key properties of 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide?
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide has a molecular weight of 417.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide is sourced from PubChem (CID 108728038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).