2-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole

C20H19ClN4O3 — CID 15990142

IUPAC2-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESClc1ccc(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1
InChIInChI=1S/C20H19ClN4O3/c21-15-2-4-16(5-3-15)25-9-7-24(8-10-25)12-19-22-23-20(28-19)14-1-6-17-18(11-14)27-13-26-17/h1-6,11H,7-10,12-13H2
InChIKeyBTUHKIXVZRUIJW-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.44
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 15990142) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID15990142
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESClc1ccc(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1
InChIInChI=1S/C20H19ClN4O3/c21-15-2-4-16(5-3-15)25-9-7-24(8-10-25)12-19-22-23-20(28-19)14-1-6-17-18(11-14)27-13-26-17/h1-6,11H,7-10,12-13H2
InChIKeyBTUHKIXVZRUIJW-UHFFFAOYSA-N
XLogP3.44
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole (CID 15990142) is 2-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole is Clc1ccc(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is BTUHKIXVZRUIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c21-15-2-4-16(5-3-15)25-9-7-24(8-10-25)12-19-22-23-20(28-19)14-1-6-17-18(11-14)27-13-26-17/h1-6,11H,7-10,12-13H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 398.85 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 15990142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).