5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine

C26H27FN6O — CID 53126785

IUPAC5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine
SMILESFc1cccc(-c2noc(-c3ccc(NCCCN4CCN(c5ccccc5)CC4)nc3)n2)c1
InChIInChI=1S/C26H27FN6O/c27-22-7-4-6-20(18-22)25-30-26(34-31-25)21-10-11-24(29-19-21)28-12-5-13-32-14-16-33(17-15-32)23-8-2-1-3-9-23/h1-4,6-11,18-19H,5,12-17H2,(H,28,29)
InChIKeyGFAVDELFLXVKKL-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.56
Rot. Bonds8

About 5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine

5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine (PubChem CID 53126785) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine
PubChem CID53126785
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine
SMILESFc1cccc(-c2noc(-c3ccc(NCCCN4CCN(c5ccccc5)CC4)nc3)n2)c1
InChIInChI=1S/C26H27FN6O/c27-22-7-4-6-20(18-22)25-30-26(34-31-25)21-10-11-24(29-19-21)28-12-5-13-32-14-16-33(17-15-32)23-8-2-1-3-9-23/h1-4,6-11,18-19H,5,12-17H2,(H,28,29)
InChIKeyGFAVDELFLXVKKL-UHFFFAOYSA-N
XLogP4.56
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine?
The IUPAC name of 5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine (CID 53126785) is 5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine.
What is the SMILES notation for 5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine?
The canonical SMILES for 5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine is Fc1cccc(-c2noc(-c3ccc(NCCCN4CCN(c5ccccc5)CC4)nc3)n2)c1.
What is the InChIKey of 5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine?
The InChIKey is GFAVDELFLXVKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c27-22-7-4-6-20(18-22)25-30-26(34-31-25)21-10-11-24(29-19-21)28-12-5-13-32-14-16-33(17-15-32)23-8-2-1-3-9-23/h1-4,6-11,18-19H,5,12-17H2,(H,28,29).
What are the key properties of 5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine?
5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine has a molecular weight of 458.54 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridin-2-amine is sourced from PubChem (CID 53126785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).