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

C27H34N6O3 — CID 18407631

IUPAC2-[4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC2CC(c3ccc(/C=N/N4CCN(c5ccccc5)CC4)cc3)=NO2)CC1
InChIInChI=1S/C27H34N6O3/c34-27(35)21-31-12-10-30(11-13-31)20-25-18-26(29-36-25)23-8-6-22(7-9-23)19-28-33-16-14-32(15-17-33)24-4-2-1-3-5-24/h1-9,19,25H,10-18,20-21H2,(H,34,35)/b28-19+
InChIKeyZBGDSPXQRVQMRO-TURZUDJPSA-N
MW490.61 g/mol
LogP2.04
Rot. Bonds8

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

2-[4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 18407631) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID18407631
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name2-[4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC2CC(c3ccc(/C=N/N4CCN(c5ccccc5)CC4)cc3)=NO2)CC1
InChIInChI=1S/C27H34N6O3/c34-27(35)21-31-12-10-30(11-13-31)20-25-18-26(29-36-25)23-8-6-22(7-9-23)19-28-33-16-14-32(15-17-33)24-4-2-1-3-5-24/h1-9,19,25H,10-18,20-21H2,(H,34,35)/b28-19+
InChIKeyZBGDSPXQRVQMRO-TURZUDJPSA-N
XLogP2.04
TPSA84.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(E)-(4-phenylpiperazin-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-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 18407631) is 2-[4-[[3-[4-[(E)-(4-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-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(c5ccccc5)CC4)cc3)=NO2)CC1.
What is the InChIKey of 2-[4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is ZBGDSPXQRVQMRO-TURZUDJPSA-N. The full InChI is InChI=1S/C27H34N6O3/c34-27(35)21-31-12-10-30(11-13-31)20-25-18-26(29-36-25)23-8-6-22(7-9-23)19-28-33-16-14-32(15-17-33)24-4-2-1-3-5-24/h1-9,19,25H,10-18,20-21H2,(H,34,35)/b28-19+.
What are the key properties of 2-[4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 490.61 g/mol, XLogP of 2.04, 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-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 18407631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).