2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

C24H25N5O — CID 46829845

IUPAC2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCC1CCCCN1c1ccc(-c2nc(-c3ccc4c(c3)CNCC4)no2)cc1C#N
InChIInChI=1S/C24H25N5O/c1-16-4-2-3-11-29(16)22-8-7-19(13-20(22)14-25)24-27-23(28-30-24)18-6-5-17-9-10-26-15-21(17)12-18/h5-8,12-13,16,26H,2-4,9-11,15H2,1H3
InChIKeySXEHDUZNWLWISP-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.30
Rot. Bonds3

About 2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 46829845) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID46829845
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCC1CCCCN1c1ccc(-c2nc(-c3ccc4c(c3)CNCC4)no2)cc1C#N
InChIInChI=1S/C24H25N5O/c1-16-4-2-3-11-29(16)22-8-7-19(13-20(22)14-25)24-27-23(28-30-24)18-6-5-17-9-10-26-15-21(17)12-18/h5-8,12-13,16,26H,2-4,9-11,15H2,1H3
InChIKeySXEHDUZNWLWISP-UHFFFAOYSA-N
XLogP4.30
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 46829845) is 2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is CC1CCCCN1c1ccc(-c2nc(-c3ccc4c(c3)CNCC4)no2)cc1C#N.
What is the InChIKey of 2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is SXEHDUZNWLWISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-16-4-2-3-11-29(16)22-8-7-19(13-20(22)14-25)24-27-23(28-30-24)18-6-5-17-9-10-26-15-21(17)12-18/h5-8,12-13,16,26H,2-4,9-11,15H2,1H3.
What are the key properties of 2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 399.50 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 46829845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).