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

C16H12F2N2O2S — CID 46619454

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide
SMILESCC(Sc1nc2ccccc2o1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H12F2N2O2S/c1-9(15(21)19-10-6-7-11(17)12(18)8-10)23-16-20-13-4-2-3-5-14(13)22-16/h2-9H,1H3,(H,19,21)
InChIKeyTUEGGYJREZHVJJ-UHFFFAOYSA-N
MW334.35 g/mol
LogP4.23
Rot. Bonds4

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

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide (PubChem CID 46619454) has the molecular formula C16H12F2N2O2S and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide
PubChem CID46619454
Molecular FormulaC16H12F2N2O2S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide
SMILESCC(Sc1nc2ccccc2o1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H12F2N2O2S/c1-9(15(21)19-10-6-7-11(17)12(18)8-10)23-16-20-13-4-2-3-5-14(13)22-16/h2-9H,1H3,(H,19,21)
InChIKeyTUEGGYJREZHVJJ-UHFFFAOYSA-N
XLogP4.23
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 23914569
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide
CID 7464873
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-sulfamoylphenyl)propanamide
CID 46620208
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
(2S)-N-(3,4-difluorophenyl)-2-phenylsulfanylpropanamide
CID 970786
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylpropanamide
CID 7464840
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenylphenyl)propanamide
CID 18075869
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7756270
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 40810410
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide
CID 42940906

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide (CID 46619454) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide is CC(Sc1nc2ccccc2o1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide?
The InChIKey is TUEGGYJREZHVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O2S/c1-9(15(21)19-10-6-7-11(17)12(18)8-10)23-16-20-13-4-2-3-5-14(13)22-16/h2-9H,1H3,(H,19,21).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide has a molecular weight of 334.35 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 46619454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).