[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate

C21H17N3O4 — CID 7726248

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C21H17N3O4/c1-15-19(23-20(28-15)16-8-4-2-5-9-16)21(26)27-14-18(25)24(13-12-22)17-10-6-3-7-11-17/h2-11H,13-14H2,1H3
InChIKeyICKSBKLZOFQWAY-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.36
Rot. Bonds6

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate (PubChem CID 7726248) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
PubChem CID7726248
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C21H17N3O4/c1-15-19(23-20(28-15)16-8-4-2-5-9-16)21(26)27-14-18(25)24(13-12-22)17-10-6-3-7-11-17/h2-11H,13-14H2,1H3
InChIKeyICKSBKLZOFQWAY-UHFFFAOYSA-N
XLogP3.36
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727568
2-oxopropyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 55310658
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 46639103
[2-oxo-2-(4-phenylphenyl)ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727475
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726729
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 2669364
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 7775974
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
2-hydroxyethyl 5-methyl-2-(4-phenylphenyl)-1,3-oxazole-4-carboxylate
CID 151350857
2,2,2-trifluoroethyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 71392848
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726407

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate (CID 7726248) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate is Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N(CC#N)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The InChIKey is ICKSBKLZOFQWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-15-19(23-20(28-15)16-8-4-2-5-9-16)21(26)27-14-18(25)24(13-12-22)17-10-6-3-7-11-17/h2-11H,13-14H2,1H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 7726248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).