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

C22H26N6O4 — CID 126469352

IUPACN-(2-methoxyethyl)-1-[[(3R)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(C[C@@H]2CCCN(C(=O)c3cc(-c4ccccc4)no3)C2)nn1
InChIInChI=1S/C22H26N6O4/c1-31-11-9-23-21(29)19-15-28(26-24-19)14-16-6-5-10-27(13-16)22(30)20-12-18(25-32-20)17-7-3-2-4-8-17/h2-4,7-8,12,15-16H,5-6,9-11,13-14H2,1H3,(H,23,29)/t16-/m1/s1
InChIKeyOMZXOUASORGKBN-MRXNPFEDSA-N
MW438.49 g/mol
LogP1.86
Rot. Bonds8

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

N-(2-methoxyethyl)-1-[[(3R)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide (PubChem CID 126469352) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-[[(3R)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-[[(3R)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide
PubChem CID126469352
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC NameN-(2-methoxyethyl)-1-[[(3R)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(C[C@@H]2CCCN(C(=O)c3cc(-c4ccccc4)no3)C2)nn1
InChIInChI=1S/C22H26N6O4/c1-31-11-9-23-21(29)19-15-28(26-24-19)14-16-6-5-10-27(13-16)22(30)20-12-18(25-32-20)17-7-3-2-4-8-17/h2-4,7-8,12,15-16H,5-6,9-11,13-14H2,1H3,(H,23,29)/t16-/m1/s1
InChIKeyOMZXOUASORGKBN-MRXNPFEDSA-N
XLogP1.86
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.86
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-[[(3R)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-1-[[(3R)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide (CID 126469352) is N-(2-methoxyethyl)-1-[[(3R)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-1-[[(3R)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-1-[[(3R)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide is COCCNC(=O)c1cn(C[C@@H]2CCCN(C(=O)c3cc(-c4ccccc4)no3)C2)nn1.
What is the InChIKey of N-(2-methoxyethyl)-1-[[(3R)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide?
The InChIKey is OMZXOUASORGKBN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-31-11-9-23-21(29)19-15-28(26-24-19)14-16-6-5-10-27(13-16)22(30)20-12-18(25-32-20)17-7-3-2-4-8-17/h2-4,7-8,12,15-16H,5-6,9-11,13-14H2,1H3,(H,23,29)/t16-/m1/s1.
What are the key properties of N-(2-methoxyethyl)-1-[[(3R)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide?
N-(2-methoxyethyl)-1-[[(3R)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-[[(3R)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 126469352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).