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

C23H29N7O4 — CID 50776469

IUPAC3-[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
SMILESCc1ccc(-n2nc(-c3noc(C(=O)NCCCN4CCCC(C)C4)n3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H29N7O4/c1-15-7-9-17(10-8-15)30-23(33)28(3)22(32)18(26-30)19-25-21(34-27-19)20(31)24-11-5-13-29-12-4-6-16(2)14-29/h7-10,16H,4-6,11-14H2,1-3H3,(H,24,31)
InChIKeyHWCGDNKXDYUIBP-UHFFFAOYSA-N
MW467.53 g/mol
LogP1.14
Rot. Bonds7

About 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

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 (PubChem CID 50776469) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID50776469
Molecular FormulaC23H29N7O4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Name3-[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
SMILESCc1ccc(-n2nc(-c3noc(C(=O)NCCCN4CCCC(C)C4)n3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H29N7O4/c1-15-7-9-17(10-8-15)30-23(33)28(3)22(32)18(26-30)19-25-21(34-27-19)20(31)24-11-5-13-29-12-4-6-16(2)14-29/h7-10,16H,4-6,11-14H2,1-3H3,(H,24,31)
InChIKeyHWCGDNKXDYUIBP-UHFFFAOYSA-N
XLogP1.14
TPSA128.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50776420
3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 94074573
3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 94074574
3-[4-(4-methylpiperidin-1-yl)phenyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827807
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-[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
3-(4-methyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 93065431
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
3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 50836496
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
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
1-(4-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]triazole-4-carboxamide
CID 86991505

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2nc(-c3noc(C(=O)NCCCN4CCCC(C)C4)n3)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is HWCGDNKXDYUIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4/c1-15-7-9-17(10-8-15)30-23(33)28(3)22(32)18(26-30)19-25-21(34-27-19)20(31)24-11-5-13-29-12-4-6-16(2)14-29/h7-10,16H,4-6,11-14H2,1-3H3,(H,24,31).
What are the key properties of 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?
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 has a molecular weight of 467.53 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50776469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).