3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide

C21H24FN7O4 — CID 50776334

IUPAC3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCCn1c(=O)c(-c2noc(C(=O)NCCN3CCCCC3)n2)nn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C21H24FN7O4/c1-2-28-20(31)16(25-29(21(28)32)15-8-6-14(22)7-9-15)17-24-19(33-26-17)18(30)23-10-13-27-11-4-3-5-12-27/h6-9H,2-5,10-13H2,1H3,(H,23,30)
InChIKeyZOZFMYVSKKGDQO-UHFFFAOYSA-N
MW457.47 g/mol
LogP0.82
Rot. Bonds7

About 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide

3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50776334) has the molecular formula C21H24FN7O4 and a molecular weight of 457.47 g/mol. Its IUPAC name is 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID50776334
Molecular FormulaC21H24FN7O4
Molecular Weight457.47 g/mol
Exact Mass457.19
IUPAC Name3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCCn1c(=O)c(-c2noc(C(=O)NCCN3CCCCC3)n2)nn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C21H24FN7O4/c1-2-28-20(31)16(25-29(21(28)32)15-8-6-14(22)7-9-15)17-24-19(33-26-17)18(30)23-10-13-27-11-4-3-5-12-27/h6-9H,2-5,10-13H2,1H3,(H,23,30)
InChIKeyZOZFMYVSKKGDQO-UHFFFAOYSA-N
XLogP0.82
TPSA128.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide with MolForge

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Related Compounds

3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50776592
3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 50776564
N-cyclopentyl-3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxamide
CID 50776509
3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 94074544
3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 50776252
3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
CID 50776388
N-[2-(cyclohexen-1-yl)ethyl]-3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxamide
CID 50776284
3-(4-fluorophenyl)-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 42581866
3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[(2R)-4-phenylbutan-2-yl]-1,2,4-oxadiazole-5-carboxamide
CID 94074429
3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(4-phenylbutan-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 50776457
N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide
CID 50776425
3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 50776469

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide (CID 50776334) is 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide is CCn1c(=O)c(-c2noc(C(=O)NCCN3CCCCC3)n2)nn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ZOZFMYVSKKGDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O4/c1-2-28-20(31)16(25-29(21(28)32)15-8-6-14(22)7-9-15)17-24-19(33-26-17)18(30)23-10-13-27-11-4-3-5-12-27/h6-9H,2-5,10-13H2,1H3,(H,23,30).
What are the key properties of 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 457.47 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50776334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).