2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid

C12H13N3O4S — CID 136554285

IUPAC2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1noc(C)c1C(=O)NC(C)c1ncc(C(=O)O)s1
InChIInChI=1S/C12H13N3O4S/c1-5-9(7(3)19-15-5)10(16)14-6(2)11-13-4-8(20-11)12(17)18/h4,6H,1-3H3,(H,14,16)(H,17,18)
InChIKeyNPAOTASWHVYZKJ-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.94
Rot. Bonds4

About 2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid

2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 136554285) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID136554285
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1noc(C)c1C(=O)NC(C)c1ncc(C(=O)O)s1
InChIInChI=1S/C12H13N3O4S/c1-5-9(7(3)19-15-5)10(16)14-6(2)11-13-4-8(20-11)12(17)18/h4,6H,1-3H3,(H,14,16)(H,17,18)
InChIKeyNPAOTASWHVYZKJ-UHFFFAOYSA-N
XLogP1.94
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S)-1-[(5-methylthiophene-2-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 164637639
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 124567722
3,5-dimethyl-N-(1-pyridin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 3632907
3,5-dimethyl-N-[1-(2-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide
CID 18082542
N-[1-(4-tert-butylphenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 17218074
N-[1-(3,4-dimethylphenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 2970413
3,5-dimethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]-1,2-oxazole-4-carboxamide
CID 75462133
3,5-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]-1,2-oxazole-4-carboxamide
CID 46440611
N-[1-(4-butan-2-ylphenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 17249884
3,5-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 2171476
N-(4-hydroxy-3-methylbutan-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 115770862
(2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-2-phenylacetic acid
CID 28778678

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid (CID 136554285) is 2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid is Cc1noc(C)c1C(=O)NC(C)c1ncc(C(=O)O)s1.
What is the InChIKey of 2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is NPAOTASWHVYZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-5-9(7(3)19-15-5)10(16)14-6(2)11-13-4-8(20-11)12(17)18/h4,6H,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid?
2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 136554285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).