3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid

C13H13N3O4 — CID 107369258

IUPAC3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
SMILESCN(CCc1ccncc1)C(=O)c1cc(C(=O)O)on1
InChIInChI=1S/C13H13N3O4/c1-16(7-4-9-2-5-14-6-3-9)12(17)10-8-11(13(18)19)20-15-10/h2-3,5-6,8H,4,7H2,1H3,(H,18,19)
InChIKeyCTKRYGHMRGKASR-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.08
Rot. Bonds5

About 3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid

3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 107369258) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
PubChem CID107369258
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
SMILESCN(CCc1ccncc1)C(=O)c1cc(C(=O)O)on1
InChIInChI=1S/C13H13N3O4/c1-16(7-4-9-2-5-14-6-3-9)12(17)10-8-11(13(18)19)20-15-10/h2-3,5-6,8H,4,7H2,1H3,(H,18,19)
InChIKeyCTKRYGHMRGKASR-UHFFFAOYSA-N
XLogP1.08
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[methyl(propyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369205
3-[butyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369089
N-methyl-5-(morpholin-4-ylmethyl)-N-(2-pyridin-4-ylethyl)-1,2-oxazole-3-carboxamide
CID 56758608
3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369125
N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 110699109
5-(furan-2-yl)-N-methyl-N-(2-pyridin-4-ylethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 57383733
N-methyl-N-(2-pyridin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 110689492
4-chloro-N-methyl-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide
CID 61051888
4-N-butyl-2-N,4-N-dimethyl-2-N-(2-pyridin-4-ylethyl)pyridine-2,4-dicarboxamide
CID 109088262
1-N-butyl-1-N,4-N-dimethyl-4-N-(2-pyridin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109048088
3-[2,2-difluoroethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107370004
N-methyl-N-(2-pyridin-4-ylethyl)cinnoline-3-carboxamide
CID 110705070

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid (CID 107369258) is 3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid is CN(CCc1ccncc1)C(=O)c1cc(C(=O)O)on1.
What is the InChIKey of 3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is CTKRYGHMRGKASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-16(7-4-9-2-5-14-6-3-9)12(17)10-8-11(13(18)19)20-15-10/h2-3,5-6,8H,4,7H2,1H3,(H,18,19).
What are the key properties of 3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid?
3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 107369258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).