3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole

C12H19N3O — CID 14801697

IUPAC3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
SMILESCCCCc1noc(C2=CC(C)CNC2)n1
InChIInChI=1S/C12H19N3O/c1-3-4-5-11-14-12(16-15-11)10-6-9(2)7-13-8-10/h6,9,13H,3-5,7-8H2,1-2H3
InChIKeyWCENAKFFYLPIPK-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.03
Rot. Bonds4

About 3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole

3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole (PubChem CID 14801697) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
PubChem CID14801697
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
SMILESCCCCc1noc(C2=CC(C)CNC2)n1
InChIInChI=1S/C12H19N3O/c1-3-4-5-11-14-12(16-15-11)10-6-9(2)7-13-8-10/h6,9,13H,3-5,7-8H2,1-2H3
InChIKeyWCENAKFFYLPIPK-UHFFFAOYSA-N
XLogP2.03
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole (CID 14801697) is 3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole is CCCCc1noc(C2=CC(C)CNC2)n1.
What is the InChIKey of 3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole?
The InChIKey is WCENAKFFYLPIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-4-5-11-14-12(16-15-11)10-6-9(2)7-13-8-10/h6,9,13H,3-5,7-8H2,1-2H3.
What are the key properties of 3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole?
3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole has a molecular weight of 221.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 14801697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).