2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one

C16H20N4O2S — CID 7259101

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCc1ccn2c(=O)nc(SCC(=O)N3CCCCCC3)nc2c1
InChIInChI=1S/C16H20N4O2S/c1-12-6-9-20-13(10-12)17-15(18-16(20)22)23-11-14(21)19-7-4-2-3-5-8-19/h6,9-10H,2-5,7-8,11H2,1H3
InChIKeyVHCFEYDOEFDKRV-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.89
Rot. Bonds3

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 7259101) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID7259101
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCc1ccn2c(=O)nc(SCC(=O)N3CCCCCC3)nc2c1
InChIInChI=1S/C16H20N4O2S/c1-12-6-9-20-13(10-12)17-15(18-16(20)22)23-11-14(21)19-7-4-2-3-5-8-19/h6,9-10H,2-5,7-8,11H2,1H3
InChIKeyVHCFEYDOEFDKRV-UHFFFAOYSA-N
XLogP1.89
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one with MolForge

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Related Compounds

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 7256602
2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 7259216
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
N-(5-methyl-1,2-oxazol-3-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259190
N-(3,4-dichlorophenyl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259225
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(azocan-1-yl)ethanone
CID 51073353
2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
CID 1471230
8-methyl-2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 16805989
2-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
CID 92519480
8-methyl-2-[(1R)-1-phenylethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 7259196
2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 79142739
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 42753919

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one (CID 7259101) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one is Cc1ccn2c(=O)nc(SCC(=O)N3CCCCCC3)nc2c1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is VHCFEYDOEFDKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-12-6-9-20-13(10-12)17-15(18-16(20)22)23-11-14(21)19-7-4-2-3-5-8-19/h6,9-10H,2-5,7-8,11H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 332.43 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 7259101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).