N-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

C17H15FN4O2S — CID 7259323

IUPACN-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCc1cccn2c(=O)nc(SCC(=O)NCc3ccc(F)cc3)nc12
InChIInChI=1S/C17H15FN4O2S/c1-11-3-2-8-22-15(11)20-16(21-17(22)24)25-10-14(23)19-9-12-4-6-13(18)7-5-12/h2-8H,9-10H2,1H3,(H,19,23)
InChIKeyQSDMIXBCQNLLQA-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.95
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

N-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (PubChem CID 7259323) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
PubChem CID7259323
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCc1cccn2c(=O)nc(SCC(=O)NCc3ccc(F)cc3)nc12
InChIInChI=1S/C17H15FN4O2S/c1-11-3-2-8-22-15(11)20-16(21-17(22)24)25-10-14(23)19-9-12-4-6-13(18)7-5-12/h2-8H,9-10H2,1H3,(H,19,23)
InChIKeyQSDMIXBCQNLLQA-UHFFFAOYSA-N
XLogP1.95
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 2942184
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]thio}-N-benzylpropanamide
CID 4917997
N-(4-fluorobenzyl)-2-((2-oxo-1,2-dihydropyrimidin-4-yl)thio)acetamide
CID 7183857
N-benzyl-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7256647
2-({4-oxo-4H-pyrido[1,2-a][1,3,5]triazin-2-yl}sulfanyl)-N-(2-phenylethyl)acetamide
CID 7256650
N-(3-fluorophenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7256720
N-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259015
2-((8-methyl-4-oxo-4H-pyrido[1,2-a][1,3,5]triazin-2-yl)thio)-N-phenethylacetamide
CID 7259189
2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 7259191
N-[(2-chlorophenyl)methyl]-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259235
N-benzyl-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259321
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-benzylacetamide
CID 1265641

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (CID 7259323) is N-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is Cc1cccn2c(=O)nc(SCC(=O)NCc3ccc(F)cc3)nc12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The InChIKey is QSDMIXBCQNLLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c1-11-3-2-8-22-15(11)20-16(21-17(22)24)25-10-14(23)19-9-12-4-6-13(18)7-5-12/h2-8H,9-10H2,1H3,(H,19,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
N-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide has a molecular weight of 358.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7259323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).