4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide

C24H26Br2N4O4 — CID 158523651

IUPAC4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc([C@@H]2CC(Br)=NO2)cc1.CN(C)C(=O)c1ccc([C@H]2CC(Br)=NO2)cc1
InChIInChI=1S/2C12H13BrN2O2/c2*1-15(2)12(16)9-5-3-8(4-6-9)10-7-11(13)14-17-10/h2*3-6,10H,7H2,1-2H3/t2*10-/m10/s1
InChIKeyHMNGWYTUEVDANG-FTYBWHBYSA-N
MW594.30 g/mol
LogP5.12
Rot. Bonds4

About 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide

4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide (PubChem CID 158523651) has the molecular formula C24H26Br2N4O4 and a molecular weight of 594.30 g/mol. Its IUPAC name is 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide
PubChem CID158523651
Molecular FormulaC24H26Br2N4O4
Molecular Weight594.30 g/mol
Exact Mass592.03
IUPAC Name4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc([C@@H]2CC(Br)=NO2)cc1.CN(C)C(=O)c1ccc([C@H]2CC(Br)=NO2)cc1
InChIInChI=1S/2C12H13BrN2O2/c2*1-15(2)12(16)9-5-3-8(4-6-9)10-7-11(13)14-17-10/h2*3-6,10H,7H2,1-2H3/t2*10-/m10/s1
InChIKeyHMNGWYTUEVDANG-FTYBWHBYSA-N
XLogP5.12
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.30
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide (CID 158523651) is 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc([C@@H]2CC(Br)=NO2)cc1.CN(C)C(=O)c1ccc([C@H]2CC(Br)=NO2)cc1.
What is the InChIKey of 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide?
The InChIKey is HMNGWYTUEVDANG-FTYBWHBYSA-N. The full InChI is InChI=1S/2C12H13BrN2O2/c2*1-15(2)12(16)9-5-3-8(4-6-9)10-7-11(13)14-17-10/h2*3-6,10H,7H2,1-2H3/t2*10-/m10/s1.
What are the key properties of 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide?
4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide has a molecular weight of 594.30 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide;4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 158523651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).