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

C21H22N4O2S — CID 7256604

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=C(CSc1nc(=O)n2ccccc2n1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N4O2S/c26-19(15-28-20-22-18-8-4-5-11-25(18)21(27)23-20)24-12-9-17(10-13-24)14-16-6-2-1-3-7-16/h1-8,11,17H,9-10,12-15H2
InChIKeyHLNOMVJGMRAEHS-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.66
Rot. Bonds5

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

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 7256604) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID7256604
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=C(CSc1nc(=O)n2ccccc2n1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N4O2S/c26-19(15-28-20-22-18-8-4-5-11-25(18)21(27)23-20)24-12-9-17(10-13-24)14-16-6-2-1-3-7-16/h1-8,11,17H,9-10,12-15H2
InChIKeyHLNOMVJGMRAEHS-UHFFFAOYSA-N
XLogP2.66
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one (CID 7256604) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one is O=C(CSc1nc(=O)n2ccccc2n1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is HLNOMVJGMRAEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-19(15-28-20-22-18-8-4-5-11-25(18)21(27)23-20)24-12-9-17(10-13-24)14-16-6-2-1-3-7-16/h1-8,11,17H,9-10,12-15H2.
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 394.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 7256604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).