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

C21H17N5O2S — CID 108727907

IUPAC2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide
SMILESCc1cc(C)c2c(CC(=O)Nc3nc4scc(-c5ccccc5)n4n3)noc2c1
InChIInChI=1S/C21H17N5O2S/c1-12-8-13(2)19-15(25-28-17(19)9-12)10-18(27)22-20-23-21-26(24-20)16(11-29-21)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,22,24,27)
InChIKeySIWQTBKTIJGPNI-UHFFFAOYSA-N
MW403.47 g/mol
LogP4.40
Rot. Bonds4

About 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

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 (PubChem CID 108727907) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide
PubChem CID108727907
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide
SMILESCc1cc(C)c2c(CC(=O)Nc3nc4scc(-c5ccccc5)n4n3)noc2c1
InChIInChI=1S/C21H17N5O2S/c1-12-8-13(2)19-15(25-28-17(19)9-12)10-18(27)22-20-23-21-26(24-20)16(11-29-21)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,22,24,27)
InChIKeySIWQTBKTIJGPNI-UHFFFAOYSA-N
XLogP4.40
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-2-(2,3,5-trimethylphenoxy)acetamide
CID 108727880
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
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
4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide
CID 108727904
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
N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylacetamide
CID 108752715
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108805976
3-methyl-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1-benzofuran-2-carboxamide
CID 108811403
2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide
CID 108810052
2-methoxy-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728076

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2c(CC(=O)Nc3nc4scc(-c5ccccc5)n4n3)noc2c1.
What is the InChIKey of 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?
The InChIKey is SIWQTBKTIJGPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-12-8-13(2)19-15(25-28-17(19)9-12)10-18(27)22-20-23-21-26(24-20)16(11-29-21)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,22,24,27).
What are the key properties of 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?
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 has a molecular weight of 403.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 108727907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).