[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate

C22H21N3O5 — CID 4788324

IUPAC[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)no1
InChIInChI=1S/C22H21N3O5/c1-14-12-19(25-30-14)22(28)29-13-20(26)24-18-11-7-6-10-17(18)21(27)23-15(2)16-8-4-3-5-9-16/h3-12,15H,13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyBAVJBVBCTKESGP-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.27
Rot. Bonds7

About [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate

[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 4788324) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate
PubChem CID4788324
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)no1
InChIInChI=1S/C22H21N3O5/c1-14-12-19(25-30-14)22(28)29-13-20(26)24-18-11-7-6-10-17(18)21(27)23-15(2)16-8-4-3-5-9-16/h3-12,15H,13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyBAVJBVBCTKESGP-UHFFFAOYSA-N
XLogP3.27
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate (CID 4788324) is [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)no1.
What is the InChIKey of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is BAVJBVBCTKESGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-14-12-19(25-30-14)22(28)29-13-20(26)24-18-11-7-6-10-17(18)21(27)23-15(2)16-8-4-3-5-9-16/h3-12,15H,13H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate?
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 4788324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).