2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone

C17H14FN3O2S — CID 865503

IUPAC2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)o1)c1ccccc1
InChIInChI=1S/C17H14FN3O2S/c18-13-6-8-14(9-7-13)19-10-16-20-21-17(23-16)24-11-15(22)12-4-2-1-3-5-12/h1-9,19H,10-11H2
InChIKeyMLSNBOWAIUNXHK-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.80
Rot. Bonds7

About 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone

2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 865503) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
PubChem CID865503
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)o1)c1ccccc1
InChIInChI=1S/C17H14FN3O2S/c18-13-6-8-14(9-7-13)19-10-16-20-21-17(23-16)24-11-15(22)12-4-2-1-3-5-12/h1-9,19H,10-11H2
InChIKeyMLSNBOWAIUNXHK-UHFFFAOYSA-N
XLogP3.80
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (CID 865503) is 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(CNc2ccc(F)cc2)o1)c1ccccc1.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is MLSNBOWAIUNXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c18-13-6-8-14(9-7-13)19-10-16-20-21-17(23-16)24-11-15(22)12-4-2-1-3-5-12/h1-9,19H,10-11H2.
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone has a molecular weight of 343.38 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 865503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).