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

C32H27ClN6O2 — CID 70683881

IUPAC3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)-5H-1,2,4-oxadiazole
SMILESClc1ccc(-c2ccc(C3=NOC(c4ccc(-c5ncccn5)cc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C32H27ClN6O2/c33-25-8-6-22(7-9-25)28-14-15-29(40-28)31-37-41-32(24-4-2-23(3-5-24)30-35-16-1-17-36-30)39(31)27-12-10-26(11-13-27)38-20-18-34-19-21-38/h1-17,32,34H,18-21H2
InChIKeyVMBVYIUKVXLQTB-UHFFFAOYSA-N
MW563.06 g/mol
LogP6.36
Rot. Bonds6

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

3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)-5H-1,2,4-oxadiazole (PubChem CID 70683881) has the molecular formula C32H27ClN6O2 and a molecular weight of 563.06 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)-5H-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)-5H-1,2,4-oxadiazole
PubChem CID70683881
Molecular FormulaC32H27ClN6O2
Molecular Weight563.06 g/mol
Exact Mass562.19
IUPAC Name3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)-5H-1,2,4-oxadiazole
SMILESClc1ccc(-c2ccc(C3=NOC(c4ccc(-c5ncccn5)cc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C32H27ClN6O2/c33-25-8-6-22(7-9-25)28-14-15-29(40-28)31-37-41-32(24-4-2-23(3-5-24)30-35-16-1-17-36-30)39(31)27-12-10-26(11-13-27)38-20-18-34-19-21-38/h1-17,32,34H,18-21H2
InChIKeyVMBVYIUKVXLQTB-UHFFFAOYSA-N
XLogP6.36
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.06
LogP ≤ 56.36
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)-5H-1,2,4-oxadiazole?
The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)-5H-1,2,4-oxadiazole (CID 70683881) is 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)-5H-1,2,4-oxadiazole.
What is the SMILES notation for 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)-5H-1,2,4-oxadiazole?
The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)-5H-1,2,4-oxadiazole is Clc1ccc(-c2ccc(C3=NOC(c4ccc(-c5ncccn5)cc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)-5H-1,2,4-oxadiazole?
The InChIKey is VMBVYIUKVXLQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN6O2/c33-25-8-6-22(7-9-25)28-14-15-29(40-28)31-37-41-32(24-4-2-23(3-5-24)30-35-16-1-17-36-30)39(31)27-12-10-26(11-13-27)38-20-18-34-19-21-38/h1-17,32,34H,18-21H2.
What are the key properties of 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)-5H-1,2,4-oxadiazole?
3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)-5H-1,2,4-oxadiazole has a molecular weight of 563.06 g/mol, XLogP of 6.36, 6 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-(4-pyrimidin-2-ylphenyl)-5H-1,2,4-oxadiazole is sourced from PubChem (CID 70683881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).