2-[4-[[3-[4-[(E)-[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

C27H33FN6O3 — CID 18407582

About 2-[4-[[3-[4-[(E)-[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[3-[4-[(E)-[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 18407582) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(E)-[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[4-[(E)-[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
• PubChem CID: 18407582
• Molecular Formula: C27H33FN6O3
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.26
• IUPAC Name: 2-[4-[[3-[4-[(E)-[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC2CC(c3ccc(/C=N/N4CCN(c5ccccc5F)CC4)cc3)=NO2)CC1
• InChI: InChI=1S/C27H33FN6O3/c28-24-3-1-2-4-26(24)33-13-15-34(16-14-33)29-18-21-5-7-22(8-6-21)25-17-23(37-30-25)19-31-9-11-32(12-10-31)20-27(35)36/h1-8,18,23H,9-17,19-20H2,(H,35,36)/b29-18+
• InChIKey: XJDCXZXFIIXLQU-RDRPBHBLSA-N
• XLogP: 2.18
• TPSA: 84.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(E)-[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[3-[4-[(E)-[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 18407582) is 2-[4-[[3-[4-[(E)-[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[3-[4-[(E)-[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[3-[4-[(E)-[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CC2CC(c3ccc(/C=N/N4CCN(c5ccccc5F)CC4)cc3)=NO2)CC1.

What is the InChIKey of 2-[4-[[3-[4-[(E)-[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?

The InChIKey is XJDCXZXFIIXLQU-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H33FN6O3/c28-24-3-1-2-4-26(24)33-13-15-34(16-14-33)29-18-21-5-7-22(8-6-21)25-17-23(37-30-25)19-31-9-11-32(12-10-31)20-27(35)36/h1-8,18,23H,9-17,19-20H2,(H,35,36)/b29-18+.

What are the key properties of 2-[4-[[3-[4-[(E)-[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?

2-[4-[[3-[4-[(E)-[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 508.60 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[4-[(E)-[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 18407582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).