5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

C15H28N4O — CID 47039404

IUPAC5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)CCN1CCN(Cc2nc(C(C)C)no2)CC1
InChIInChI=1S/C15H28N4O/c1-12(2)5-6-18-7-9-19(10-8-18)11-14-16-15(13(3)4)17-20-14/h12-13H,5-11H2,1-4H3
InChIKeyKATGYOFCMZHIPI-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.36
Rot. Bonds6

About 5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 47039404) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is 5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID47039404
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC Name5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)CCN1CCN(Cc2nc(C(C)C)no2)CC1
InChIInChI=1S/C15H28N4O/c1-12(2)5-6-18-7-9-19(10-8-18)11-14-16-15(13(3)4)17-20-14/h12-13H,5-11H2,1-4H3
InChIKeyKATGYOFCMZHIPI-UHFFFAOYSA-N
XLogP2.36
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 47039404) is 5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)CCN1CCN(Cc2nc(C(C)C)no2)CC1.
What is the InChIKey of 5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is KATGYOFCMZHIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O/c1-12(2)5-6-18-7-9-19(10-8-18)11-14-16-15(13(3)4)17-20-14/h12-13H,5-11H2,1-4H3.
What are the key properties of 5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 280.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 47039404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).