2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide

C21H17FN4O2S — CID 141454199

IUPAC2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(Cc1csc2nc(=O)c(Cc3ccccc3)nn12)NCc1ccc(F)cc1
InChIInChI=1S/C21H17FN4O2S/c22-16-8-6-15(7-9-16)12-23-19(27)11-17-13-29-21-24-20(28)18(25-26(17)21)10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,23,27)
InChIKeyCKLZLTOIMHQHHF-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.74
Rot. Bonds6

About 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide

2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 141454199) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID141454199
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(Cc1csc2nc(=O)c(Cc3ccccc3)nn12)NCc1ccc(F)cc1
InChIInChI=1S/C21H17FN4O2S/c22-16-8-6-15(7-9-16)12-23-19(27)11-17-13-29-21-24-20(28)18(25-26(17)21)10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,23,27)
InChIKeyCKLZLTOIMHQHHF-UHFFFAOYSA-N
XLogP2.74
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide (CID 141454199) is 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide is O=C(Cc1csc2nc(=O)c(Cc3ccccc3)nn12)NCc1ccc(F)cc1.
What is the InChIKey of 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is CKLZLTOIMHQHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c22-16-8-6-15(7-9-16)12-23-19(27)11-17-13-29-21-24-20(28)18(25-26(17)21)10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,23,27).
What are the key properties of 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide?
2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 408.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 141454199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).