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

C16H24N4O — CID 71935486

IUPAC5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(CN2CCC(n3cccc3)CC2)no1
InChIInChI=1S/C16H24N4O/c1-16(2,3)15-17-14(18-21-15)12-19-10-6-13(7-11-19)20-8-4-5-9-20/h4-5,8-9,13H,6-7,10-12H2,1-3H3
InChIKeyAOAFAUKPODYXJC-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.01
Rot. Bonds3

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

5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 71935486) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is 5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID71935486
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC Name5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(CN2CCC(n3cccc3)CC2)no1
InChIInChI=1S/C16H24N4O/c1-16(2,3)15-17-14(18-21-15)12-19-10-6-13(7-11-19)20-8-4-5-9-20/h4-5,8-9,13H,6-7,10-12H2,1-3H3
InChIKeyAOAFAUKPODYXJC-UHFFFAOYSA-N
XLogP3.01
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole (CID 71935486) is 5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole is CC(C)(C)c1nc(CN2CCC(n3cccc3)CC2)no1.
What is the InChIKey of 5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is AOAFAUKPODYXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-16(2,3)15-17-14(18-21-15)12-19-10-6-13(7-11-19)20-8-4-5-9-20/h4-5,8-9,13H,6-7,10-12H2,1-3H3.
What are the key properties of 5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole?
5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 288.40 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71935486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).