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

C20H15N3O4 — CID 2614540

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H15N3O4/c1-13-18(19(23-27-13)15-5-3-2-4-6-15)20(25)26-12-17(24)22-16-9-7-14(11-21)8-10-16/h2-10H,12H2,1H3,(H,22,24)
InChIKeyKGUUNGSLOFMFOH-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.32
Rot. Bonds5

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

[2-(4-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 2614540) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID2614540
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H15N3O4/c1-13-18(19(23-27-13)15-5-3-2-4-6-15)20(25)26-12-17(24)22-16-9-7-14(11-21)8-10-16/h2-10H,12H2,1H3,(H,22,24)
InChIKeyKGUUNGSLOFMFOH-UHFFFAOYSA-N
XLogP3.32
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-Carbamoylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2570326
[2-(3-Methylanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660567
(2-Benzamido-2-oxoethyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660698
N-(3-cyanophenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2084184
[2-(Benzhydrylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2416796
[2-(3-Methylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2614419
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 4855860
[2-(4-Methoxyanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 5243996
N-(2-cyanophenyl)-5-methyl-3-phenylisoxazole-4-carboxamide
CID 6603301
N-(4-Cyanophenyl)-2-{[5-(4-fluorophenyl)-1,2-oxazol-3-YL]methoxy}acetamide
CID 16008627
[2-(N-methylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2614408
2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 9508232

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (CID 2614540) is [2-(4-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is KGUUNGSLOFMFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-13-18(19(23-27-13)15-5-3-2-4-6-15)20(25)26-12-17(24)22-16-9-7-14(11-21)8-10-16/h2-10H,12H2,1H3,(H,22,24).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2614540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).