N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine

C29H32FN5O2 — CID 20944467

About N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine

N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine (PubChem CID 20944467) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
• PubChem CID: 20944467
• Molecular Formula: C29H32FN5O2
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.25
• IUPAC Name: N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
• SMILES: COc1ccccc1N1CCN(CCCNC(c2nnc(-c3ccccc3)o2)c2ccccc2F)CC1
• InChI: InChI=1S/C29H32FN5O2/c1-36-26-15-8-7-14-25(26)35-20-18-34(19-21-35)17-9-16-31-27(23-12-5-6-13-24(23)30)29-33-32-28(37-29)22-10-3-2-4-11-22/h2-8,10-15,27,31H,9,16-21H2,1H3
• InChIKey: ALHKMPHIIXLELX-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 66.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine?

The IUPAC name of N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine (CID 20944467) is N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine.

What is the SMILES notation for N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine?

The canonical SMILES for N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine is COc1ccccc1N1CCN(CCCNC(c2nnc(-c3ccccc3)o2)c2ccccc2F)CC1.

What is the InChIKey of N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine?

The InChIKey is ALHKMPHIIXLELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-36-26-15-8-7-14-25(26)35-20-18-34(19-21-35)17-9-16-31-27(23-12-5-6-13-24(23)30)29-33-32-28(37-29)22-10-3-2-4-11-22/h2-8,10-15,27,31H,9,16-21H2,1H3.

What are the key properties of N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine?

N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine has a molecular weight of 501.61 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 20944467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).