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

C15H18N4O2S — CID 7256602

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=C(CSc1nc(=O)n2ccccc2n1)N1CCCCCC1
InChIInChI=1S/C15H18N4O2S/c20-13(18-8-4-1-2-5-9-18)11-22-14-16-12-7-3-6-10-19(12)15(21)17-14/h3,6-7,10H,1-2,4-5,8-9,11H2
InChIKeyLYWKEWVJQXGJMU-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.58
Rot. Bonds3

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

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 7256602) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID7256602
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=C(CSc1nc(=O)n2ccccc2n1)N1CCCCCC1
InChIInChI=1S/C15H18N4O2S/c20-13(18-8-4-1-2-5-9-18)11-22-14-16-12-7-3-6-10-19(12)15(21)17-14/h3,6-7,10H,1-2,4-5,8-9,11H2
InChIKeyLYWKEWVJQXGJMU-UHFFFAOYSA-N
XLogP1.58
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
CID 7259101
2-(2-piperidin-1-ylethylsulfanyl)pyrido[1,2-a][1,3,5]triazin-4-one
CID 7256655
2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 2767301
N-(4-methoxyphenyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7256626
N-(3-acetamidophenyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7256643
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
1-(azepan-1-yl)-2-naphthalen-2-ylsulfanylethanone
CID 56736237
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-phenylpyrido[2,3-d]pyrimidin-4-one
CID 17441182
2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 18573484
2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7256665
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
CID 7259108
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(azocan-1-yl)ethanone
CID 51073353

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one (CID 7256602) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one is O=C(CSc1nc(=O)n2ccccc2n1)N1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is LYWKEWVJQXGJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c20-13(18-8-4-1-2-5-9-18)11-22-14-16-12-7-3-6-10-19(12)15(21)17-14/h3,6-7,10H,1-2,4-5,8-9,11H2.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 318.40 g/mol, XLogP of 1.58, 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]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 7256602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).