3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile

C21H18N6O — CID 91608589

IUPAC3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile
SMILESC=C(C)C=C(C=CC)c1nnc(-c2nc(-c3cccc(C#N)c3)cnc2N)o1
InChIInChI=1S/C21H18N6O/c1-4-6-16(9-13(2)3)20-26-27-21(28-20)18-19(23)24-12-17(25-18)15-8-5-7-14(10-15)11-22/h4-10,12H,2H2,1,3H3,(H2,23,24)
InChIKeyCOGGKTIIGAYDQP-UHFFFAOYSA-N
MW370.42 g/mol
LogP4.18
Rot. Bonds5

About 3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile

3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile (PubChem CID 91608589) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile
PubChem CID91608589
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile
SMILESC=C(C)C=C(C=CC)c1nnc(-c2nc(-c3cccc(C#N)c3)cnc2N)o1
InChIInChI=1S/C21H18N6O/c1-4-6-16(9-13(2)3)20-26-27-21(28-20)18-19(23)24-12-17(25-18)15-8-5-7-14(10-15)11-22/h4-10,12H,2H2,1,3H3,(H2,23,24)
InChIKeyCOGGKTIIGAYDQP-UHFFFAOYSA-N
XLogP4.18
TPSA114.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]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 3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile?
The IUPAC name of 3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile (CID 91608589) is 3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile is C=C(C)C=C(C=CC)c1nnc(-c2nc(-c3cccc(C#N)c3)cnc2N)o1.
What is the InChIKey of 3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile?
The InChIKey is COGGKTIIGAYDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-4-6-16(9-13(2)3)20-26-27-21(28-20)18-19(23)24-12-17(25-18)15-8-5-7-14(10-15)11-22/h4-10,12H,2H2,1,3H3,(H2,23,24).
What are the key properties of 3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile?
3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile has a molecular weight of 370.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[5-(2-methylhepta-1,3,5-trien-4-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 91608589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).