2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide

C18H18N4O2S — CID 7259191

IUPAC2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1
InChIInChI=1S/C18H18N4O2S/c1-12-3-5-14(6-4-12)10-19-16(23)11-25-17-20-15-9-13(2)7-8-22(15)18(24)21-17/h3-9H,10-11H2,1-2H3,(H,19,23)
InChIKeyBKVCHICPGDWNQI-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.11
Rot. Bonds5

About 2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide

2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 7259191) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID7259191
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1
InChIInChI=1S/C18H18N4O2S/c1-12-3-5-14(6-4-12)10-19-16(23)11-25-17-20-15-9-13(2)7-8-22(15)18(24)21-17/h3-9H,10-11H2,1-2H3,(H,19,23)
InChIKeyBKVCHICPGDWNQI-UHFFFAOYSA-N
XLogP2.11
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide (CID 7259191) is 2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1.
What is the InChIKey of 2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is BKVCHICPGDWNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12-3-5-14(6-4-12)10-19-16(23)11-25-17-20-15-9-13(2)7-8-22(15)18(24)21-17/h3-9H,10-11H2,1-2H3,(H,19,23).
What are the key properties of 2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 354.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 7259191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).