5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride

C21H24Cl2F2N4O4 — CID 162648694

IUPAC5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride
SMILESCl.Cl.O=c1oc(Oc2ccc(F)cc2F)nn1-c1ccc(OCCCN2CCNCC2)cc1
InChIInChI=1S/C21H22F2N4O4.2ClH/c22-15-2-7-19(18(23)14-15)30-20-25-27(21(28)31-20)16-3-5-17(6-4-16)29-13-1-10-26-11-8-24-9-12-26;;/h2-7,14,24H,1,8-13H2;2*1H
InChIKeyHXSNSQFQLDSVIV-UHFFFAOYSA-N
MW505.35 g/mol
LogP3.41
Rot. Bonds8

About 5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride

5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride (PubChem CID 162648694) has the molecular formula C21H24Cl2F2N4O4 and a molecular weight of 505.35 g/mol. Its IUPAC name is 5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride.

Molecular Properties

Compound Name5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride
PubChem CID162648694
Molecular FormulaC21H24Cl2F2N4O4
Molecular Weight505.35 g/mol
Exact Mass504.11
IUPAC Name5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride
SMILESCl.Cl.O=c1oc(Oc2ccc(F)cc2F)nn1-c1ccc(OCCCN2CCNCC2)cc1
InChIInChI=1S/C21H22F2N4O4.2ClH/c22-15-2-7-19(18(23)14-15)30-20-25-27(21(28)31-20)16-3-5-17(6-4-16)29-13-1-10-26-11-8-24-9-12-26;;/h2-7,14,24H,1,8-13H2;2*1H
InChIKeyHXSNSQFQLDSVIV-UHFFFAOYSA-N
XLogP3.41
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one
CID 46834912
[4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate
CID 157215637
1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane
CID 82088956
2-(2,4-difluorophenoxy)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119391828
4-(2,4-difluorophenoxy)-N-(2-piperazin-1-ylethyl)benzamide
CID 119445796
2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine
CID 71070367
5-(4-chlorophenoxy)-3-[4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]-1,3,4-oxadiazol-2-one
CID 46834627
4-(2-piperazin-1-ylethoxy)benzaldehyde
CID 23009909
3-(4-fluorophenoxy)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391711
1-(3-phenoxypropyl)piperazine
CID 2760351
1-[3-(5-fluoro-2-propoxyphenyl)propyl]piperazine
CID 83944159
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride?
The IUPAC name of 5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride (CID 162648694) is 5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride.
What is the SMILES notation for 5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride?
The canonical SMILES for 5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride is Cl.Cl.O=c1oc(Oc2ccc(F)cc2F)nn1-c1ccc(OCCCN2CCNCC2)cc1.
What is the InChIKey of 5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride?
The InChIKey is HXSNSQFQLDSVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4.2ClH/c22-15-2-7-19(18(23)14-15)30-20-25-27(21(28)31-20)16-3-5-17(6-4-16)29-13-1-10-26-11-8-24-9-12-26;;/h2-7,14,24H,1,8-13H2;2*1H.
What are the key properties of 5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride?
5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride has a molecular weight of 505.35 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride is sourced from PubChem (CID 162648694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).