N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide

C22H26N6O4 — CID 26325199

IUPACN-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(C2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)nn1
InChIInChI=1S/C22H26N6O4/c1-15-19(20(25-32-15)16-6-4-3-5-7-16)22(30)27-11-8-17(9-12-27)28-14-18(24-26-28)21(29)23-10-13-31-2/h3-7,14,17H,8-13H2,1-2H3,(H,23,29)
InChIKeyXKCPDMZOHRGODI-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.10
Rot. Bonds7

About N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide

N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide (PubChem CID 26325199) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide
PubChem CID26325199
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC NameN-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(C2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)nn1
InChIInChI=1S/C22H26N6O4/c1-15-19(20(25-32-15)16-6-4-3-5-7-16)22(30)27-11-8-17(9-12-27)28-14-18(24-26-28)21(29)23-10-13-31-2/h3-7,14,17H,8-13H2,1-2H3,(H,23,29)
InChIKeyXKCPDMZOHRGODI-UHFFFAOYSA-N
XLogP2.10
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide (CID 26325199) is N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide is COCCNC(=O)c1cn(C2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)nn1.
What is the InChIKey of N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide?
The InChIKey is XKCPDMZOHRGODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-15-19(20(25-32-15)16-6-4-3-5-7-16)22(30)27-11-8-17(9-12-27)28-14-18(24-26-28)21(29)23-10-13-31-2/h3-7,14,17H,8-13H2,1-2H3,(H,23,29).
What are the key properties of N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide?
N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 26325199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).