5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide

C21H22ClN3O3 — CID 24790679

IUPAC5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide
SMILESCCC(NC(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1)c1ccncc1
InChIInChI=1S/C21H22ClN3O3/c1-4-18(15-5-7-23-8-6-15)24-21(26)19-11-17(28-25-19)12-27-16-9-13(2)20(22)14(3)10-16/h5-11,18H,4,12H2,1-3H3,(H,24,26)
InChIKeyLINYMUYRMXQSOQ-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.80
Rot. Bonds7

About 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide

5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide (PubChem CID 24790679) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide
PubChem CID24790679
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide
SMILESCCC(NC(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1)c1ccncc1
InChIInChI=1S/C21H22ClN3O3/c1-4-18(15-5-7-23-8-6-15)24-21(26)19-11-17(28-25-19)12-27-16-9-13(2)20(22)14(3)10-16/h5-11,18H,4,12H2,1-3H3,(H,24,26)
InChIKeyLINYMUYRMXQSOQ-UHFFFAOYSA-N
XLogP4.80
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide (CID 24790679) is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide is CCC(NC(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1)c1ccncc1.
What is the InChIKey of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide?
The InChIKey is LINYMUYRMXQSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-4-18(15-5-7-23-8-6-15)24-21(26)19-11-17(28-25-19)12-27-16-9-13(2)20(22)14(3)10-16/h5-11,18H,4,12H2,1-3H3,(H,24,26).
What are the key properties of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide?
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1-pyridin-4-ylpropyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24790679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).