4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile

C18H14FN3O3S — CID 17482312

IUPAC4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nnc(COc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C18H14FN3O3S/c19-14-3-7-16(8-4-14)24-12-17-21-22-18(25-17)26-10-9-23-15-5-1-13(11-20)2-6-15/h1-8H,9-10,12H2
InChIKeyDEVZJUKFFXJYPG-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.83
Rot. Bonds8

About 4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile

4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile (PubChem CID 17482312) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
PubChem CID17482312
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nnc(COc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C18H14FN3O3S/c19-14-3-7-16(8-4-14)24-12-17-21-22-18(25-17)26-10-9-23-15-5-1-13(11-20)2-6-15/h1-8H,9-10,12H2
InChIKeyDEVZJUKFFXJYPG-UHFFFAOYSA-N
XLogP3.83
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile (CID 17482312) is 4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile is N#Cc1ccc(OCCSc2nnc(COc3ccc(F)cc3)o2)cc1.
What is the InChIKey of 4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
The InChIKey is DEVZJUKFFXJYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c19-14-3-7-16(8-4-14)24-12-17-21-22-18(25-17)26-10-9-23-15-5-1-13(11-20)2-6-15/h1-8H,9-10,12H2.
What are the key properties of 4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile has a molecular weight of 371.39 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 17482312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).