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

C27H24ClN5O2 — CID 70681757

IUPAC3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyridin-3-yl-5H-1,2,4-oxadiazole
SMILESClc1ccc(-c2ccc(C3=NOC(c4cccnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C27H24ClN5O2/c28-21-5-3-19(4-6-21)24-11-12-25(34-24)26-31-35-27(20-2-1-13-30-18-20)33(26)23-9-7-22(8-10-23)32-16-14-29-15-17-32/h1-13,18,27,29H,14-17H2
InChIKeyDNAJONSLKKYISL-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.30
Rot. Bonds5

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

3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyridin-3-yl-5H-1,2,4-oxadiazole (PubChem CID 70681757) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyridin-3-yl-5H-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyridin-3-yl-5H-1,2,4-oxadiazole
PubChem CID70681757
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyridin-3-yl-5H-1,2,4-oxadiazole
SMILESClc1ccc(-c2ccc(C3=NOC(c4cccnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C27H24ClN5O2/c28-21-5-3-19(4-6-21)24-11-12-25(34-24)26-31-35-27(20-2-1-13-30-18-20)33(26)23-9-7-22(8-10-23)32-16-14-29-15-17-32/h1-13,18,27,29H,14-17H2
InChIKeyDNAJONSLKKYISL-UHFFFAOYSA-N
XLogP5.30
TPSA66.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyridin-3-yl-5H-1,2,4-oxadiazole?
The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyridin-3-yl-5H-1,2,4-oxadiazole (CID 70681757) is 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyridin-3-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-pyridin-3-yl-5H-1,2,4-oxadiazole?
The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyridin-3-yl-5H-1,2,4-oxadiazole is Clc1ccc(-c2ccc(C3=NOC(c4cccnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyridin-3-yl-5H-1,2,4-oxadiazole?
The InChIKey is DNAJONSLKKYISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c28-21-5-3-19(4-6-21)24-11-12-25(34-24)26-31-35-27(20-2-1-13-30-18-20)33(26)23-9-7-22(8-10-23)32-16-14-29-15-17-32/h1-13,18,27,29H,14-17H2.
What are the key properties of 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyridin-3-yl-5H-1,2,4-oxadiazole?
3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyridin-3-yl-5H-1,2,4-oxadiazole has a molecular weight of 485.98 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-pyridin-3-yl-5H-1,2,4-oxadiazole is sourced from PubChem (CID 70681757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).