5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole

C20H19FN4O3 — CID 46342071

IUPAC5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccccc1-c1noc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C20H19FN4O3/c21-16-4-2-1-3-15(16)19-22-20(28-23-19)25-9-7-24(8-10-25)12-14-5-6-17-18(11-14)27-13-26-17/h1-6,11H,7-10,12-13H2
InChIKeyLELLMZGABACRBU-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.93
Rot. Bonds4

About 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole

5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 46342071) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole
PubChem CID46342071
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccccc1-c1noc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C20H19FN4O3/c21-16-4-2-1-3-15(16)19-22-20(28-23-19)25-9-7-24(8-10-25)12-14-5-6-17-18(11-14)27-13-26-17/h1-6,11H,7-10,12-13H2
InChIKeyLELLMZGABACRBU-UHFFFAOYSA-N
XLogP2.93
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole (CID 46342071) is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole is Fc1ccccc1-c1noc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is LELLMZGABACRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c21-16-4-2-1-3-15(16)19-22-20(28-23-19)25-9-7-24(8-10-25)12-14-5-6-17-18(11-14)27-13-26-17/h1-6,11H,7-10,12-13H2.
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole?
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 382.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46342071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).