[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate

C19H15IN2O4 — CID 46644590

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate
SMILESCc1cc(NC(=O)C(OC(=O)c2ccc(I)cc2)c2ccccc2)no1
InChIInChI=1S/C19H15IN2O4/c1-12-11-16(22-26-12)21-18(23)17(13-5-3-2-4-6-13)25-19(24)14-7-9-15(20)10-8-14/h2-11,17H,1H3,(H,21,22,23)
InChIKeyBQHOQLLWHKBRGZ-UHFFFAOYSA-N
MW462.24 g/mol
LogP4.12
Rot. Bonds5

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate (PubChem CID 46644590) has the molecular formula C19H15IN2O4 and a molecular weight of 462.24 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate
PubChem CID46644590
Molecular FormulaC19H15IN2O4
Molecular Weight462.24 g/mol
Exact Mass462.01
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate
SMILESCc1cc(NC(=O)C(OC(=O)c2ccc(I)cc2)c2ccccc2)no1
InChIInChI=1S/C19H15IN2O4/c1-12-11-16(22-26-12)21-18(23)17(13-5-3-2-4-6-13)25-19(24)14-7-9-15(20)10-8-14/h2-11,17H,1H3,(H,21,22,23)
InChIKeyBQHOQLLWHKBRGZ-UHFFFAOYSA-N
XLogP4.12
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.24
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-fluorobenzoate
CID 17415012
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 18151710
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3,5-difluorobenzoate
CID 46644893
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3,5-dimethoxy-4-methylbenzoate
CID 46645148
[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-methylfuran-2-carboxylate
CID 40798708
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-methylfuran-2-carboxylate
CID 17437026
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 2,5-dimethylbenzoate
CID 46644601
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate
CID 24527471
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 43042716
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-chloro-2-methoxybenzoate
CID 24527048
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 42922287
[(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 27310592

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate (CID 46644590) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate is Cc1cc(NC(=O)C(OC(=O)c2ccc(I)cc2)c2ccccc2)no1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate?
The InChIKey is BQHOQLLWHKBRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15IN2O4/c1-12-11-16(22-26-12)21-18(23)17(13-5-3-2-4-6-13)25-19(24)14-7-9-15(20)10-8-14/h2-11,17H,1H3,(H,21,22,23).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate has a molecular weight of 462.24 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate is sourced from PubChem (CID 46644590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).