2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid

C15H16N4O5 — CID 87907938

IUPAC2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid
SMILESCON(Cc1ccc(C#N)cc1)C(=O)NN1OC(C)C=C1C(=O)O
InChIInChI=1S/C15H16N4O5/c1-10-7-13(14(20)21)19(24-10)17-15(22)18(23-2)9-12-5-3-11(8-16)4-6-12/h3-7,10H,9H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyVARVESFVGIAUDC-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.15
Rot. Bonds5

About 2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid

2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid (PubChem CID 87907938) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid
PubChem CID87907938
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid
SMILESCON(Cc1ccc(C#N)cc1)C(=O)NN1OC(C)C=C1C(=O)O
InChIInChI=1S/C15H16N4O5/c1-10-7-13(14(20)21)19(24-10)17-15(22)18(23-2)9-12-5-3-11(8-16)4-6-12/h3-7,10H,9H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyVARVESFVGIAUDC-UHFFFAOYSA-N
XLogP1.15
TPSA115.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 141072103
N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 54698228
methyl 4-[2-(4-cyanophenyl)acetyl]morpholine-2-carboxylate
CID 78926753
methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate
CID 99107142
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
CID 54876621
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 55209268
4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025120
(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
CID 54875290
2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane
CID 143170419
4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile
CID 56796714
methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate
CID 23964815
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid (CID 87907938) is 2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid is CON(Cc1ccc(C#N)cc1)C(=O)NN1OC(C)C=C1C(=O)O.
What is the InChIKey of 2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid?
The InChIKey is VARVESFVGIAUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-10-7-13(14(20)21)19(24-10)17-15(22)18(23-2)9-12-5-3-11(8-16)4-6-12/h3-7,10H,9H2,1-2H3,(H,17,22)(H,20,21).
What are the key properties of 2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid?
2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid has a molecular weight of 332.32 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 87907938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).