2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole

C13H23N3O — CID 47027585

IUPAC2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
SMILESCC1CCN(Cc2nnc(C(C)(C)C)o2)CC1
InChIInChI=1S/C13H23N3O/c1-10-5-7-16(8-6-10)9-11-14-15-12(17-11)13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyRLQLHDXWBWYYDK-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.60
Rot. Bonds2

About 2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole

2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 47027585) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID47027585
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
SMILESCC1CCN(Cc2nnc(C(C)(C)C)o2)CC1
InChIInChI=1S/C13H23N3O/c1-10-5-7-16(8-6-10)9-11-14-15-12(17-11)13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyRLQLHDXWBWYYDK-UHFFFAOYSA-N
XLogP2.60
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole (CID 47027585) is 2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole is CC1CCN(Cc2nnc(C(C)(C)C)o2)CC1.
What is the InChIKey of 2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is RLQLHDXWBWYYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-10-5-7-16(8-6-10)9-11-14-15-12(17-11)13(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole?
2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 237.35 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 47027585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).