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

C21H16N6O4S — CID 108806080

IUPAC2-(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
SMILESCc1cc(C)c2c(CC(=O)Nc3nc4scc(-c5ccc([N+](=O)[O-])cc5)n4n3)noc2c1
InChIInChI=1S/C21H16N6O4S/c1-11-7-12(2)19-15(25-31-17(19)8-11)9-18(28)22-20-23-21-26(24-20)16(10-32-21)13-3-5-14(6-4-13)27(29)30/h3-8,10H,9H2,1-2H3,(H,22,24,28)
InChIKeyUOKFNVMXTLDGST-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.31
Rot. Bonds5

About 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

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 (PubChem CID 108806080) has the molecular formula C21H16N6O4S and a molecular weight of 448.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID108806080
Molecular FormulaC21H16N6O4S
Molecular Weight448.46 g/mol
Exact Mass448.10
IUPAC Name2-(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
SMILESCc1cc(C)c2c(CC(=O)Nc3nc4scc(-c5ccc([N+](=O)[O-])cc5)n4n3)noc2c1
InChIInChI=1S/C21H16N6O4S/c1-11-7-12(2)19-15(25-31-17(19)8-11)9-18(28)22-20-23-21-26(24-20)16(10-32-21)13-3-5-14(6-4-13)27(29)30/h3-8,10H,9H2,1-2H3,(H,22,24,28)
InChIKeyUOKFNVMXTLDGST-UHFFFAOYSA-N
XLogP4.31
TPSA128.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(5,6-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
4-(4-methylphenyl)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108807666
4-(3,4-dimethylphenyl)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108808026
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108729120
N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide
CID 108807375
N-[6-(2,5-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-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide
CID 108727914
3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108802969
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
3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108808676
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-(4-nitrophenyl)-[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-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide (CID 108806080) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2c(CC(=O)Nc3nc4scc(-c5ccc([N+](=O)[O-])cc5)n4n3)noc2c1.
What is the InChIKey of 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?
The InChIKey is UOKFNVMXTLDGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O4S/c1-11-7-12(2)19-15(25-31-17(19)8-11)9-18(28)22-20-23-21-26(24-20)16(10-32-21)13-3-5-14(6-4-13)27(29)30/h3-8,10H,9H2,1-2H3,(H,22,24,28).
What are the key properties of 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?
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 has a molecular weight of 448.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 108806080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).