5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile

C15H13N3O2S — CID 71917145

IUPAC5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile
SMILESN#CCCCCSc1nnc(-c2cc3ccccc3o2)o1
InChIInChI=1S/C15H13N3O2S/c16-8-4-1-5-9-21-15-18-17-14(20-15)13-10-11-6-2-3-7-12(11)19-13/h2-3,6-7,10H,1,4-5,9H2
InChIKeyYXIIAAVIRYWNIG-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.27
Rot. Bonds6

About 5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile

5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile (PubChem CID 71917145) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile.

Molecular Properties

Compound Name5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile
PubChem CID71917145
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile
SMILESN#CCCCCSc1nnc(-c2cc3ccccc3o2)o1
InChIInChI=1S/C15H13N3O2S/c16-8-4-1-5-9-21-15-18-17-14(20-15)13-10-11-6-2-3-7-12(11)19-13/h2-3,6-7,10H,1,4-5,9H2
InChIKeyYXIIAAVIRYWNIG-UHFFFAOYSA-N
XLogP4.27
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile?
The IUPAC name of 5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile (CID 71917145) is 5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile.
What is the SMILES notation for 5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile?
The canonical SMILES for 5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile is N#CCCCCSc1nnc(-c2cc3ccccc3o2)o1.
What is the InChIKey of 5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile?
The InChIKey is YXIIAAVIRYWNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-8-4-1-5-9-21-15-18-17-14(20-15)13-10-11-6-2-3-7-12(11)19-13/h2-3,6-7,10H,1,4-5,9H2.
What are the key properties of 5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile?
5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile has a molecular weight of 299.36 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile is sourced from PubChem (CID 71917145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).