2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one

C22H24N4O2S — CID 7259272

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCc1cccn2c(=O)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc12
InChIInChI=1S/C22H24N4O2S/c1-16-6-5-11-26-20(16)23-21(24-22(26)28)29-15-19(27)25-12-9-18(10-13-25)14-17-7-3-2-4-8-17/h2-8,11,18H,9-10,12-15H2,1H3
InChIKeyAABACIJMINAVTN-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.97
Rot. Bonds5

About 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 7259272) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID7259272
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCc1cccn2c(=O)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc12
InChIInChI=1S/C22H24N4O2S/c1-16-6-5-11-26-20(16)23-21(24-22(26)28)29-15-19(27)25-12-9-18(10-13-25)14-17-7-3-2-4-8-17/h2-8,11,18H,9-10,12-15H2,1H3
InChIKeyAABACIJMINAVTN-UHFFFAOYSA-N
XLogP2.97
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.97
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]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one (CID 7259272) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one is Cc1cccn2c(=O)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc12.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is AABACIJMINAVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-16-6-5-11-26-20(16)23-21(24-22(26)28)29-15-19(27)25-12-9-18(10-13-25)14-17-7-3-2-4-8-17/h2-8,11,18H,9-10,12-15H2,1H3.
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 408.53 g/mol, XLogP of 2.97, 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]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 7259272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).