3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide

C16H12BrFN2O2S — CID 23889489

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide
SMILESO=C(CCSc1nc2ccccc2o1)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFN2O2S/c17-10-5-6-12(11(18)9-10)19-15(21)7-8-23-16-20-13-3-1-2-4-14(13)22-16/h1-6,9H,7-8H2,(H,19,21)
InChIKeyYDBOGSWNPXRFLY-UHFFFAOYSA-N
MW395.25 g/mol
LogP4.85
Rot. Bonds5

About 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide

3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide (PubChem CID 23889489) has the molecular formula C16H12BrFN2O2S and a molecular weight of 395.25 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide
PubChem CID23889489
Molecular FormulaC16H12BrFN2O2S
Molecular Weight395.25 g/mol
Exact Mass393.98
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide
SMILESO=C(CCSc1nc2ccccc2o1)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFN2O2S/c17-10-5-6-12(11(18)9-10)19-15(21)7-8-23-16-20-13-3-1-2-4-14(13)22-16/h1-6,9H,7-8H2,(H,19,21)
InChIKeyYDBOGSWNPXRFLY-UHFFFAOYSA-N
XLogP4.85
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide
CID 46402799
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 50810529
3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid
CID 23833277
N-(4-bromo-2-fluorophenyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 43035639
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,4-difluorophenyl)benzamide
CID 36761186
N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2351076
N-(4-bromo-2-fluorophenyl)-2-quinoxalin-2-yloxyacetamide
CID 2124321
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136803400
hydrazinyl 3-(1,3-benzoxazol-2-ylsulfanyl)propanoate
CID 66337338
3-(1,3-benzoxazol-2-yl)-N-(2-fluorophenyl)propanamide
CID 9403814
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193998

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide (CID 23889489) is 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide is O=C(CCSc1nc2ccccc2o1)Nc1ccc(Br)cc1F.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide?
The InChIKey is YDBOGSWNPXRFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O2S/c17-10-5-6-12(11(18)9-10)19-15(21)7-8-23-16-20-13-3-1-2-4-14(13)22-16/h1-6,9H,7-8H2,(H,19,21).
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide?
3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide has a molecular weight of 395.25 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide is sourced from PubChem (CID 23889489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).