2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide

C17H12F3N3O2S — CID 7502466

IUPAC2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCc2cccc(F)c2)o1)c1c(F)cccc1F
InChIInChI=1S/C17H12F3N3O2S/c18-11-4-1-3-10(7-11)9-26-17-23-22-14(25-17)8-21-16(24)15-12(19)5-2-6-13(15)20/h1-7H,8-9H2,(H,21,24)
InChIKeyVURBIRSCQPYYBB-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.71
Rot. Bonds6

About 2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide

2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 7502466) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is 2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID7502466
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC Name2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCc2cccc(F)c2)o1)c1c(F)cccc1F
InChIInChI=1S/C17H12F3N3O2S/c18-11-4-1-3-10(7-11)9-26-17-23-22-14(25-17)8-21-16(24)15-12(19)5-2-6-13(15)20/h1-7H,8-9H2,(H,21,24)
InChIKeyVURBIRSCQPYYBB-UHFFFAOYSA-N
XLogP3.71
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502338
N-[(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-2,6-difluorobenzamide
CID 7502437
N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
CID 18562132
2,6-difluoro-N-[[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502463
(2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 7502491
2,6-difluoro-N-[[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205306
N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
CID 18562119
2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 18562124
4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502346
ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 7502478
ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
CID 7502485
N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502145

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 7502466) is 2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide is O=C(NCc1nnc(SCc2cccc(F)c2)o1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is VURBIRSCQPYYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c18-11-4-1-3-10(7-11)9-26-17-23-22-14(25-17)8-21-16(24)15-12(19)5-2-6-13(15)20/h1-7H,8-9H2,(H,21,24).
What are the key properties of 2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide?
2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 379.36 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 7502466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).