3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride

C13H15ClN4O4 — CID 172884881

IUPAC3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride
SMILESCc1noc([C@@H](C)NC(=O)Nc2cccnc2)c1C(=O)O.Cl
InChIInChI=1S/C13H14N4O4.ClH/c1-7-10(12(18)19)11(21-17-7)8(2)15-13(20)16-9-4-3-5-14-6-9;/h3-6,8H,1-2H3,(H,18,19)(H2,15,16,20);1H/t8-;/m1./s1
InChIKeyZIWBVOYBJHRCBD-DDWIOCJRSA-N
MW326.74 g/mol
LogP2.38
Rot. Bonds4

About 3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride

3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride (PubChem CID 172884881) has the molecular formula C13H15ClN4O4 and a molecular weight of 326.74 g/mol. Its IUPAC name is 3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride
PubChem CID172884881
Molecular FormulaC13H15ClN4O4
Molecular Weight326.74 g/mol
Exact Mass326.08
IUPAC Name3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride
SMILESCc1noc([C@@H](C)NC(=O)Nc2cccnc2)c1C(=O)O.Cl
InChIInChI=1S/C13H14N4O4.ClH/c1-7-10(12(18)19)11(21-17-7)8(2)15-13(20)16-9-4-3-5-14-6-9;/h3-6,8H,1-2H3,(H,18,19)(H2,15,16,20);1H/t8-;/m1./s1
InChIKeyZIWBVOYBJHRCBD-DDWIOCJRSA-N
XLogP2.38
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-5-[(1R)-1-(phenylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 75368379
5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 146119660
1-[1-(1-benzofuran-2-yl)ethyl]-3-pyridin-3-ylurea
CID 134056773
5-[(1R)-1-(cyclopentanecarbonylamino)ethyl]-3-methyl-1,2-oxazole-4-carboxylic acid
CID 75368325
3-methyl-5-[1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]ethyl]-1,2-oxazole-4-carboxylic acid
CID 162919311
4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
CID 61187819
1-benzhydryl-3-pyridin-3-ylurea
CID 108864958
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-pyridin-3-ylurea
CID 18129110
1-(5-methyl-1,2-oxazol-3-yl)-3-pyridin-3-ylurea
CID 47129987
5-[(1R)-1-(benzenesulfonamido)ethyl]-3-methyl-1,2-oxazole-4-carboxylic acid
CID 75368360
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 30780069
5-[(1R)-1-(cyclohexanecarbonylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid
CID 75368292

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride (CID 172884881) is 3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride is Cc1noc([C@@H](C)NC(=O)Nc2cccnc2)c1C(=O)O.Cl.
What is the InChIKey of 3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride?
The InChIKey is ZIWBVOYBJHRCBD-DDWIOCJRSA-N. The full InChI is InChI=1S/C13H14N4O4.ClH/c1-7-10(12(18)19)11(21-17-7)8(2)15-13(20)16-9-4-3-5-14-6-9;/h3-6,8H,1-2H3,(H,18,19)(H2,15,16,20);1H/t8-;/m1./s1.
What are the key properties of 3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride?
3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride has a molecular weight of 326.74 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1R)-1-(pyridin-3-ylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 172884881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).