5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile

C22H20N6O — CID 46829675

IUPAC5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
SMILESCC1CCCCN1c1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1C#N
InChIInChI=1S/C22H20N6O/c1-14-4-2-3-9-28(14)20-8-6-16(10-17(20)12-23)22-26-21(27-29-22)15-5-7-18-19(11-15)25-13-24-18/h5-8,10-11,13-14H,2-4,9H2,1H3,(H,24,25)
InChIKeyUWDVXYRVSRWAOS-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.53
Rot. Bonds3

About 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile

5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile (PubChem CID 46829675) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
PubChem CID46829675
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
SMILESCC1CCCCN1c1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1C#N
InChIInChI=1S/C22H20N6O/c1-14-4-2-3-9-28(14)20-8-6-16(10-17(20)12-23)22-26-21(27-29-22)15-5-7-18-19(11-15)25-13-24-18/h5-8,10-11,13-14H,2-4,9H2,1H3,(H,24,25)
InChIKeyUWDVXYRVSRWAOS-UHFFFAOYSA-N
XLogP4.53
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile?
The IUPAC name of 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile (CID 46829675) is 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile is CC1CCCCN1c1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1C#N.
What is the InChIKey of 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile?
The InChIKey is UWDVXYRVSRWAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-14-4-2-3-9-28(14)20-8-6-16(10-17(20)12-23)22-26-21(27-29-22)15-5-7-18-19(11-15)25-13-24-18/h5-8,10-11,13-14H,2-4,9H2,1H3,(H,24,25).
What are the key properties of 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile?
5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile has a molecular weight of 384.44 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 46829675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).