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

C26H23ClN6O2 — CID 70683873

IUPAC3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-5-yl-5H-1,2,4-oxadiazole
SMILESClc1ccc(-c2ccc(C3=NOC(c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C26H23ClN6O2/c27-20-3-1-18(2-4-20)23-9-10-24(34-23)25-31-35-26(19-15-29-17-30-16-19)33(25)22-7-5-21(6-8-22)32-13-11-28-12-14-32/h1-10,15-17,26,28H,11-14H2
InChIKeyUKHRSMGNALKRNZ-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.70
Rot. Bonds5

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

3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-5-yl-5H-1,2,4-oxadiazole (PubChem CID 70683873) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-5-yl-5H-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-5-yl-5H-1,2,4-oxadiazole
PubChem CID70683873
Molecular FormulaC26H23ClN6O2
Molecular Weight486.96 g/mol
Exact Mass486.16
IUPAC Name3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-5-yl-5H-1,2,4-oxadiazole
SMILESClc1ccc(-c2ccc(C3=NOC(c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C26H23ClN6O2/c27-20-3-1-18(2-4-20)23-9-10-24(34-23)25-31-35-26(19-15-29-17-30-16-19)33(25)22-7-5-21(6-8-22)32-13-11-28-12-14-32/h1-10,15-17,26,28H,11-14H2
InChIKeyUKHRSMGNALKRNZ-UHFFFAOYSA-N
XLogP4.70
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone
CID 23625537
2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one
CID 53251322
2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)piperazin-1-yl)-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
CID 54584943
N-(furan-2-ylmethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide
CID 46882361
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
9-(4-Chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene
CID 57392446
9-(4-Chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene
CID 57395938
3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyridin-3-yl-5H-1,2,4-oxadiazole
CID 70681757
3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole
CID 70681758
4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole
CID 70681766
3-[5-(4-chlorophenyl)furan-2-yl]-5-(5-fluoro-2-pyridinyl)-4-(4-piperazin-1-ylphenyl)-5H-1,2,4-oxadiazole
CID 70683872
3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)-5H-1,2,4-oxadiazole
CID 70683881

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-5-yl-5H-1,2,4-oxadiazole?
The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-5-yl-5H-1,2,4-oxadiazole (CID 70683873) is 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-5-yl-5H-1,2,4-oxadiazole.
What is the SMILES notation for 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-5-yl-5H-1,2,4-oxadiazole?
The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-5-yl-5H-1,2,4-oxadiazole is Clc1ccc(-c2ccc(C3=NOC(c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-5-yl-5H-1,2,4-oxadiazole?
The InChIKey is UKHRSMGNALKRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2/c27-20-3-1-18(2-4-20)23-9-10-24(34-23)25-31-35-26(19-15-29-17-30-16-19)33(25)22-7-5-21(6-8-22)32-13-11-28-12-14-32/h1-10,15-17,26,28H,11-14H2.
What are the key properties of 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-5-yl-5H-1,2,4-oxadiazole?
3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-5-yl-5H-1,2,4-oxadiazole has a molecular weight of 486.96 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-5-yl-5H-1,2,4-oxadiazole is sourced from PubChem (CID 70683873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).