3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole

C21H24N4O3 — CID 120959055

IUPAC3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(-c2ccccc2OCCOc2ccccc2)n1
InChIInChI=1S/C21H24N4O3/c1-25-12-11-22-15-18(25)20-23-21(28-24-20)17-9-5-6-10-19(17)27-14-13-26-16-7-3-2-4-8-16/h2-10,18,22H,11-15H2,1H3
InChIKeyBNTWMWCDDZAPFI-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.77
Rot. Bonds7

About 3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole

3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 120959055) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID120959055
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(-c2ccccc2OCCOc2ccccc2)n1
InChIInChI=1S/C21H24N4O3/c1-25-12-11-22-15-18(25)20-23-21(28-24-20)17-9-5-6-10-19(17)27-14-13-26-16-7-3-2-4-8-16/h2-10,18,22H,11-15H2,1H3
InChIKeyBNTWMWCDDZAPFI-UHFFFAOYSA-N
XLogP2.77
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole (CID 120959055) is 3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole is CN1CCNCC1c1noc(-c2ccccc2OCCOc2ccccc2)n1.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is BNTWMWCDDZAPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-25-12-11-22-15-18(25)20-23-21(28-24-20)17-9-5-6-10-19(17)27-14-13-26-16-7-3-2-4-8-16/h2-10,18,22H,11-15H2,1H3.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole?
3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 380.45 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 120959055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).