[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate

C16H17BrN2O4S — CID 55445645

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate
SMILESCCC(OC(=O)CSc1ccc(Br)cc1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C16H17BrN2O4S/c1-3-13(16(21)18-14-8-10(2)23-19-14)22-15(20)9-24-12-6-4-11(17)5-7-12/h4-8,13H,3,9H2,1-2H3,(H,18,19,21)
InChIKeyNAFRGRBVPUXAMU-UHFFFAOYSA-N
MW413.29 g/mol
LogP3.80
Rot. Bonds7

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 55445645) has the molecular formula C16H17BrN2O4S and a molecular weight of 413.29 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID55445645
Molecular FormulaC16H17BrN2O4S
Molecular Weight413.29 g/mol
Exact Mass412.01
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate
SMILESCCC(OC(=O)CSc1ccc(Br)cc1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C16H17BrN2O4S/c1-3-13(16(21)18-14-8-10(2)23-19-14)22-15(20)9-24-12-6-4-11(17)5-7-12/h4-8,13H,3,9H2,1-2H3,(H,18,19,21)
InChIKeyNAFRGRBVPUXAMU-UHFFFAOYSA-N
XLogP3.80
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate with MolForge

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Related Compounds

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 18228530
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 5-bromopyridine-3-carboxylate
CID 17397365
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-methoxyphenyl)acetate
CID 118265067
(2R)-2-(3-bromophenoxy)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 40810164
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-hydroxybenzoate
CID 41037165
2-(2-bromophenoxy)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 17425921
N-(5-methyl-1,2-oxazol-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)butanamide
CID 24533964
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 43063523
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-thiophen-3-ylpropanoate
CID 46645264
2-(4-butan-2-ylphenoxy)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 24533965
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2,5-dimethylbenzoate
CID 41037166
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate
CID 46685684

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate (CID 55445645) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate is CCC(OC(=O)CSc1ccc(Br)cc1)C(=O)Nc1cc(C)on1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is NAFRGRBVPUXAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4S/c1-3-13(16(21)18-14-8-10(2)23-19-14)22-15(20)9-24-12-6-4-11(17)5-7-12/h4-8,13H,3,9H2,1-2H3,(H,18,19,21).
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 413.29 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 55445645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).