3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide

C18H16BrN3O2S — CID 43975347

IUPAC3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCSc1ccc(Cc2nnc(NC(=O)c3cccc(Br)c3)o2)cc1
InChIInChI=1S/C18H16BrN3O2S/c1-2-25-15-8-6-12(7-9-15)10-16-21-22-18(24-16)20-17(23)13-4-3-5-14(19)11-13/h3-9,11H,2,10H2,1H3,(H,20,22,23)
InChIKeyDHURIIUNRJAWRK-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.79
Rot. Bonds6

About 3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide

3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 43975347) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is 3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID43975347
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCSc1ccc(Cc2nnc(NC(=O)c3cccc(Br)c3)o2)cc1
InChIInChI=1S/C18H16BrN3O2S/c1-2-25-15-8-6-12(7-9-15)10-16-21-22-18(24-16)20-17(23)13-4-3-5-14(19)11-13/h3-9,11H,2,10H2,1H3,(H,20,22,23)
InChIKeyDHURIIUNRJAWRK-UHFFFAOYSA-N
XLogP4.79
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,5-dimethylbenzamide
CID 43975536
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 43975320
3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975188
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
CID 43975293
4-ethoxy-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975408
2,5-dichloro-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975298
3-chloro-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973710
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide
CID 43975392
3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974102
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,5-dimethoxybenzamide
CID 43975517
4-[cyclopropyl(methyl)sulfamoyl]-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975500
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 43975305

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (CID 43975347) is 3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is CCSc1ccc(Cc2nnc(NC(=O)c3cccc(Br)c3)o2)cc1.
What is the InChIKey of 3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is DHURIIUNRJAWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-2-25-15-8-6-12(7-9-15)10-16-21-22-18(24-16)20-17(23)13-4-3-5-14(19)11-13/h3-9,11H,2,10H2,1H3,(H,20,22,23).
What are the key properties of 3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 418.32 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 43975347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).