4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile

C17H21N3OS — CID 75379799

IUPAC4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile
SMILESCC(C)Cc1nnc(C(C)SC(C)c2ccc(C#N)cc2)o1
InChIInChI=1S/C17H21N3OS/c1-11(2)9-16-19-20-17(21-16)13(4)22-12(3)15-7-5-14(10-18)6-8-15/h5-8,11-13H,9H2,1-4H3
InChIKeyJHJMGWAGSZXSJE-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.70
Rot. Bonds6

About 4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile

4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile (PubChem CID 75379799) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile
PubChem CID75379799
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile
SMILESCC(C)Cc1nnc(C(C)SC(C)c2ccc(C#N)cc2)o1
InChIInChI=1S/C17H21N3OS/c1-11(2)9-16-19-20-17(21-16)13(4)22-12(3)15-7-5-14(10-18)6-8-15/h5-8,11-13H,9H2,1-4H3
InChIKeyJHJMGWAGSZXSJE-UHFFFAOYSA-N
XLogP4.70
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile?
The IUPAC name of 4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile (CID 75379799) is 4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile is CC(C)Cc1nnc(C(C)SC(C)c2ccc(C#N)cc2)o1.
What is the InChIKey of 4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile?
The InChIKey is JHJMGWAGSZXSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-11(2)9-16-19-20-17(21-16)13(4)22-12(3)15-7-5-14(10-18)6-8-15/h5-8,11-13H,9H2,1-4H3.
What are the key properties of 4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile?
4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile has a molecular weight of 315.44 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile is sourced from PubChem (CID 75379799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).