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

C22H20N4O2S — CID 141454193

IUPAC2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2csc3nc(=O)c(Cc4ccccc4)nn23)cc1
InChIInChI=1S/C22H20N4O2S/c1-15-7-9-17(10-8-15)13-23-20(27)12-18-14-29-22-24-21(28)19(25-26(18)22)11-16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3,(H,23,27)
InChIKeyQNBSIFZNFWPXNA-UHFFFAOYSA-N
MW404.50 g/mol
LogP2.91
Rot. Bonds6

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

2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 141454193) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 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-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-methylphenyl)methyl]acetamide
PubChem CID141454193
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2csc3nc(=O)c(Cc4ccccc4)nn23)cc1
InChIInChI=1S/C22H20N4O2S/c1-15-7-9-17(10-8-15)13-23-20(27)12-18-14-29-22-24-21(28)19(25-26(18)22)11-16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3,(H,23,27)
InChIKeyQNBSIFZNFWPXNA-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
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-methylphenyl)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-methylphenyl)methyl]acetamide (CID 141454193) is 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cc2csc3nc(=O)c(Cc4ccccc4)nn23)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-methylphenyl)methyl]acetamide?
The InChIKey is QNBSIFZNFWPXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15-7-9-17(10-8-15)13-23-20(27)12-18-14-29-22-24-21(28)19(25-26(18)22)11-16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3,(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-methylphenyl)methyl]acetamide?
2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 404.50 g/mol, XLogP of 2.91, 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-methylphenyl)methyl]acetamide is sourced from PubChem (CID 141454193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).