4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile

C20H15N3O3S — CID 71212363

IUPAC4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(C3=COC=C(C4=CC=CCC4)O3)o2)cc1
InChIInChI=1S/C20H15N3O3S/c21-10-14-6-8-15(9-7-14)13-27-20-23-22-19(26-20)18-12-24-11-17(25-18)16-4-2-1-3-5-16/h1-2,4,6-9,11-12H,3,5,13H2
InChIKeyYEHFDEBZHNMRMJ-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.70
Rot. Bonds5

About 4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile

4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 71212363) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID71212363
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(C3=COC=C(C4=CC=CCC4)O3)o2)cc1
InChIInChI=1S/C20H15N3O3S/c21-10-14-6-8-15(9-7-14)13-27-20-23-22-19(26-20)18-12-24-11-17(25-18)16-4-2-1-3-5-16/h1-2,4,6-9,11-12H,3,5,13H2
InChIKeyYEHFDEBZHNMRMJ-UHFFFAOYSA-N
XLogP4.70
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 71212363) is 4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nnc(C3=COC=C(C4=CC=CCC4)O3)o2)cc1.
What is the InChIKey of 4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is YEHFDEBZHNMRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c21-10-14-6-8-15(9-7-14)13-27-20-23-22-19(26-20)18-12-24-11-17(25-18)16-4-2-1-3-5-16/h1-2,4,6-9,11-12H,3,5,13H2.
What are the key properties of 4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 377.43 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71212363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).