4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile

C33H27N7O2 — CID 57330141

IUPAC4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C33H27N7O2/c34-19-23-5-7-24(8-6-23)30-13-14-31(41-30)32-38-42-33(29-4-2-1-3-28(29)25-20-36-22-37-21-25)40(32)27-11-9-26(10-12-27)39-17-15-35-16-18-39/h1-14,20-22,33,35H,15-18H2
InChIKeyZLCHYXMKVDHWGU-UHFFFAOYSA-N
MW553.63 g/mol
LogP5.58
Rot. Bonds6

About 4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile

4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile (PubChem CID 57330141) has the molecular formula C33H27N7O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is 4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile
PubChem CID57330141
Molecular FormulaC33H27N7O2
Molecular Weight553.63 g/mol
Exact Mass553.22
IUPAC Name4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C33H27N7O2/c34-19-23-5-7-24(8-6-23)30-13-14-31(41-30)32-38-42-33(29-4-2-1-3-28(29)25-20-36-22-37-21-25)40(32)27-11-9-26(10-12-27)39-17-15-35-16-18-39/h1-14,20-22,33,35H,15-18H2
InChIKeyZLCHYXMKVDHWGU-UHFFFAOYSA-N
XLogP5.58
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile?
The IUPAC name of 4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile (CID 57330141) is 4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile is N#Cc1ccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1.
What is the InChIKey of 4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile?
The InChIKey is ZLCHYXMKVDHWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N7O2/c34-19-23-5-7-24(8-6-23)30-13-14-31(41-30)32-38-42-33(29-4-2-1-3-28(29)25-20-36-22-37-21-25)40(32)27-11-9-26(10-12-27)39-17-15-35-16-18-39/h1-14,20-22,33,35H,15-18H2.
What are the key properties of 4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile?
4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile has a molecular weight of 553.63 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-piperazin-1-ylphenyl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazol-3-yl]furan-2-yl]benzonitrile is sourced from PubChem (CID 57330141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).