2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide

C36H34ClFN6O5 — CID 135912294

IUPAC2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2nc(-c3ccc(COc4ccc(Cl)cc4)cc3)no2)CC1)N/N=C/c1cc(OCc2ccc(F)cc2)ccc1O
InChIInChI=1S/C36H34ClFN6O5/c37-29-7-11-31(12-8-29)47-23-25-1-5-27(6-2-25)36-40-35(49-42-36)22-44-17-15-43(16-18-44)21-34(46)41-39-20-28-19-32(13-14-33(28)45)48-24-26-3-9-30(38)10-4-26/h1-14,19-20,45H,15-18,21-24H2,(H,41,46)/b39-20+
InChIKeyMQHYGOAGAZIVMI-JOXMEQDKSA-N
MW685.16 g/mol
LogP5.66
Rot. Bonds13

About 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide

2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide (PubChem CID 135912294) has the molecular formula C36H34ClFN6O5 and a molecular weight of 685.16 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide
PubChem CID135912294
Molecular FormulaC36H34ClFN6O5
Molecular Weight685.16 g/mol
Exact Mass684.23
IUPAC Name2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2nc(-c3ccc(COc4ccc(Cl)cc4)cc3)no2)CC1)N/N=C/c1cc(OCc2ccc(F)cc2)ccc1O
InChIInChI=1S/C36H34ClFN6O5/c37-29-7-11-31(12-8-29)47-23-25-1-5-27(6-2-25)36-40-35(49-42-36)22-44-17-15-43(16-18-44)21-34(46)41-39-20-28-19-32(13-14-33(28)45)48-24-26-3-9-30(38)10-4-26/h1-14,19-20,45H,15-18,21-24H2,(H,41,46)/b39-20+
InChIKeyMQHYGOAGAZIVMI-JOXMEQDKSA-N
XLogP5.66
TPSA125.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.16
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide (CID 135912294) is 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide is O=C(CN1CCN(Cc2nc(-c3ccc(COc4ccc(Cl)cc4)cc3)no2)CC1)N/N=C/c1cc(OCc2ccc(F)cc2)ccc1O.
What is the InChIKey of 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide?
The InChIKey is MQHYGOAGAZIVMI-JOXMEQDKSA-N. The full InChI is InChI=1S/C36H34ClFN6O5/c37-29-7-11-31(12-8-29)47-23-25-1-5-27(6-2-25)36-40-35(49-42-36)22-44-17-15-43(16-18-44)21-34(46)41-39-20-28-19-32(13-14-33(28)45)48-24-26-3-9-30(38)10-4-26/h1-14,19-20,45H,15-18,21-24H2,(H,41,46)/b39-20+.
What are the key properties of 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide?
2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide has a molecular weight of 685.16 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 135912294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).