4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide

C15H17F2N3O2S — CID 167838886

IUPAC4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide
SMILESCCC(CSC)NC(=O)c1ccc(-c2noc(C(F)F)n2)cc1
InChIInChI=1S/C15H17F2N3O2S/c1-3-11(8-23-2)18-14(21)10-6-4-9(5-7-10)13-19-15(12(16)17)22-20-13/h4-7,11-12H,3,8H2,1-2H3,(H,18,21)
InChIKeyHEFBNLPGEASBAP-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.55
Rot. Bonds7

About 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide

4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide (PubChem CID 167838886) has the molecular formula C15H17F2N3O2S and a molecular weight of 341.38 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide.

Molecular Properties

Compound Name4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide
PubChem CID167838886
Molecular FormulaC15H17F2N3O2S
Molecular Weight341.38 g/mol
Exact Mass341.10
IUPAC Name4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide
SMILESCCC(CSC)NC(=O)c1ccc(-c2noc(C(F)F)n2)cc1
InChIInChI=1S/C15H17F2N3O2S/c1-3-11(8-23-2)18-14(21)10-6-4-9(5-7-10)13-19-15(12(16)17)22-20-13/h4-7,11-12H,3,8H2,1-2H3,(H,18,21)
InChIKeyHEFBNLPGEASBAP-UHFFFAOYSA-N
XLogP3.55
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide?
The IUPAC name of 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide (CID 167838886) is 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide.
What is the SMILES notation for 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide?
The canonical SMILES for 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide is CCC(CSC)NC(=O)c1ccc(-c2noc(C(F)F)n2)cc1.
What is the InChIKey of 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide?
The InChIKey is HEFBNLPGEASBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2S/c1-3-11(8-23-2)18-14(21)10-6-4-9(5-7-10)13-19-15(12(16)17)22-20-13/h4-7,11-12H,3,8H2,1-2H3,(H,18,21).
What are the key properties of 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide?
4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide has a molecular weight of 341.38 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide is sourced from PubChem (CID 167838886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).