[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate

C12H12BrN3O4S — CID 71888017

IUPAC[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(N)c1C(=O)OCC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C12H12BrN3O4S/c1-6-10(11(14)20-16-6)12(18)19-4-9(17)15-3-8-2-7(13)5-21-8/h2,5H,3-4,14H2,1H3,(H,15,17)
InChIKeyYDEYXDIIUFNGAJ-UHFFFAOYSA-N
MW374.22 g/mol
LogP1.86
Rot. Bonds5

About [2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate

[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 71888017) has the molecular formula C12H12BrN3O4S and a molecular weight of 374.22 g/mol. Its IUPAC name is [2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID71888017
Molecular FormulaC12H12BrN3O4S
Molecular Weight374.22 g/mol
Exact Mass372.97
IUPAC Name[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(N)c1C(=O)OCC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C12H12BrN3O4S/c1-6-10(11(14)20-16-6)12(18)19-4-9(17)15-3-8-2-7(13)5-21-8/h2,5H,3-4,14H2,1H3,(H,15,17)
InChIKeyYDEYXDIIUFNGAJ-UHFFFAOYSA-N
XLogP1.86
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 40953167
[2-oxo-2-(2-phenylbutylamino)ethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 16570742
[2-(5-methylhexan-2-ylamino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 16570747
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639316
[2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639271
[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 55470446
[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639760
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 25441478
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639171
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 30824186
N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylacetamide
CID 47250162
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 16617601

Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate (CID 71888017) is [2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate is Cc1noc(N)c1C(=O)OCC(=O)NCc1cc(Br)cs1.
What is the InChIKey of [2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is YDEYXDIIUFNGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4S/c1-6-10(11(14)20-16-6)12(18)19-4-9(17)15-3-8-2-7(13)5-21-8/h2,5H,3-4,14H2,1H3,(H,15,17).
What are the key properties of [2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 374.22 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 71888017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).