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

C21H23ClN4O4 — CID 46834912

IUPAC5-(4-chlorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one
SMILESO=c1oc(Oc2ccc(Cl)cc2)nn1-c1ccc(OCCCN2CCNCC2)cc1
InChIInChI=1S/C21H23ClN4O4/c22-16-2-6-19(7-3-16)29-20-24-26(21(27)30-20)17-4-8-18(9-5-17)28-15-1-12-25-13-10-23-11-14-25/h2-9,23H,1,10-15H2
InChIKeyOEPKOCZOTNAMHZ-UHFFFAOYSA-N
MW430.89 g/mol
LogP2.95
Rot. Bonds8

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

5-(4-chlorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one (PubChem CID 46834912) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4-chlorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one
PubChem CID46834912
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC Name5-(4-chlorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one
SMILESO=c1oc(Oc2ccc(Cl)cc2)nn1-c1ccc(OCCCN2CCNCC2)cc1
InChIInChI=1S/C21H23ClN4O4/c22-16-2-6-19(7-3-16)29-20-24-26(21(27)30-20)17-4-8-18(9-5-17)28-15-1-12-25-13-10-23-11-14-25/h2-9,23H,1,10-15H2
InChIKeyOEPKOCZOTNAMHZ-UHFFFAOYSA-N
XLogP2.95
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 52.95
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-(2,4-difluorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one;dihydrochloride
CID 162648694
5-(4-chlorophenoxy)-3-[4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]-1,3,4-oxadiazol-2-one
CID 46834627
5-(2,4-dichlorophenoxy)-3-[4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]phenyl]-1,3,4-oxadiazol-2-one
CID 46830874
1-[1-[3-(4-chlorophenoxy)propyl]azetidin-3-yl]piperazine
CID 66196373
1-(3-phenoxypropyl)piperazine
CID 2760351
4-(2-piperazin-1-ylethoxy)benzaldehyde
CID 23009909
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
3-(3-piperazin-1-ylpropoxy)xanthen-9-one
CID 52915988
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
5-(aminomethyl)-3-(4-chlorophenyl)-1,3,4-oxadiazol-2-one
CID 83823408
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
1-[4-(4-ethoxyphenoxy)butyl]piperazine;oxalic acid
CID 2943850

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4-chlorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one (CID 46834912) is 5-(4-chlorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4-chlorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4-chlorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one is O=c1oc(Oc2ccc(Cl)cc2)nn1-c1ccc(OCCCN2CCNCC2)cc1.
What is the InChIKey of 5-(4-chlorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one?
The InChIKey is OEPKOCZOTNAMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c22-16-2-6-19(7-3-16)29-20-24-26(21(27)30-20)17-4-8-18(9-5-17)28-15-1-12-25-13-10-23-11-14-25/h2-9,23H,1,10-15H2.
What are the key properties of 5-(4-chlorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one?
5-(4-chlorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one has a molecular weight of 430.89 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 46834912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).