N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide

C13H13BrN2O2 — CID 114311175

IUPACN-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC(CBr)c2ccccc2)no1
InChIInChI=1S/C13H13BrN2O2/c1-9-7-11(16-18-9)13(17)15-12(8-14)10-5-3-2-4-6-10/h2-7,12H,8H2,1H3,(H,15,17)
InChIKeyIKVWASSSFMXVCR-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.85
Rot. Bonds4

About N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide

N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 114311175) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID114311175
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC NameN-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC(CBr)c2ccccc2)no1
InChIInChI=1S/C13H13BrN2O2/c1-9-7-11(16-18-9)13(17)15-12(8-14)10-5-3-2-4-6-10/h2-7,12H,8H2,1H3,(H,15,17)
InChIKeyIKVWASSSFMXVCR-UHFFFAOYSA-N
XLogP2.85
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1,2-diphenylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 31348831
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 94675875
methyl (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-phenylacetate
CID 44542358
N-(2-bromo-1-phenylethyl)-5-methylfuran-2-carboxamide
CID 114311008
5-methyl-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1,2-oxazole-3-carboxamide
CID 97478219
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 66157151
5-methyl-N-(1-phenylpropan-2-yl)-1,2-oxazole-3-carboxamide
CID 176958817
[(1R)-2-bromo-1-phenylethyl]carbamic acid
CID 146309654
N-(2-chloro-2-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 113271445
N-(2-bromo-1-phenylethyl)-5-methylpyridine-3-carboxamide
CID 113274774
N-(2-bromo-1-phenylethyl)-5-chloropyridine-2-carboxamide
CID 113274731
N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide
CID 114311152

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide (CID 114311175) is N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NC(CBr)c2ccccc2)no1.
What is the InChIKey of N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is IKVWASSSFMXVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-9-7-11(16-18-9)13(17)15-12(8-14)10-5-3-2-4-6-10/h2-7,12H,8H2,1H3,(H,15,17).
What are the key properties of N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide?
N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 309.16 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 114311175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).