N-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide

C13H12BrFN2O2S — CID 39921814

IUPACN-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(Br)cc2F)oc1C
InChIInChI=1S/C13H12BrFN2O2S/c1-7-8(2)19-13(16-7)20-6-12(18)17-11-4-3-9(14)5-10(11)15/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeySKLUIOHQCQMDGC-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.92
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide

N-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide (PubChem CID 39921814) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
PubChem CID39921814
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(Br)cc2F)oc1C
InChIInChI=1S/C13H12BrFN2O2S/c1-7-8(2)19-13(16-7)20-6-12(18)17-11-4-3-9(14)5-10(11)15/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeySKLUIOHQCQMDGC-UHFFFAOYSA-N
XLogP3.92
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9423614
N-[4-(acetylamino)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9423857
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 9422887
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9422950
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 9423321
N-(2,4-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9423759
N-(3-chloro-4-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9456672
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9458380
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 39922339
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 47477166
5-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline
CID 54882148
4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline
CID 54882218

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide (CID 39921814) is N-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)Nc2ccc(Br)cc2F)oc1C.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide?
The InChIKey is SKLUIOHQCQMDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c1-7-8(2)19-13(16-7)20-6-12(18)17-11-4-3-9(14)5-10(11)15/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide has a molecular weight of 359.22 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 39921814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).