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

C20H13F2N3O2S2 — CID 2741909

IUPAC2,6-difluoro-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide
SMILESO=C(Nc1ccccc1SCc1noc(-c2cccs2)n1)c1c(F)cccc1F
InChIInChI=1S/C20H13F2N3O2S2/c21-12-5-3-6-13(22)18(12)19(26)23-14-7-1-2-8-15(14)29-11-17-24-20(27-25-17)16-9-4-10-28-16/h1-10H,11H2,(H,23,26)
InChIKeyYTRMRQLWOWNKEH-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.62
Rot. Bonds6

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

2,6-difluoro-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 2741909) has the molecular formula C20H13F2N3O2S2 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide
PubChem CID2741909
Molecular FormulaC20H13F2N3O2S2
Molecular Weight429.47 g/mol
Exact Mass429.04
IUPAC Name2,6-difluoro-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide
SMILESO=C(Nc1ccccc1SCc1noc(-c2cccs2)n1)c1c(F)cccc1F
InChIInChI=1S/C20H13F2N3O2S2/c21-12-5-3-6-13(22)18(12)19(26)23-14-7-1-2-8-15(14)29-11-17-24-20(27-25-17)16-9-4-10-28-16/h1-10H,11H2,(H,23,26)
InChIKeyYTRMRQLWOWNKEH-UHFFFAOYSA-N
XLogP5.62
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide (CID 2741909) is 2,6-difluoro-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide is O=C(Nc1ccccc1SCc1noc(-c2cccs2)n1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide?
The InChIKey is YTRMRQLWOWNKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O2S2/c21-12-5-3-6-13(22)18(12)19(26)23-14-7-1-2-8-15(14)29-11-17-24-20(27-25-17)16-9-4-10-28-16/h1-10H,11H2,(H,23,26).
What are the key properties of 2,6-difluoro-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide?
2,6-difluoro-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 429.47 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 2741909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).