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

C22H32N6O3 — CID 18407574

IUPAC2-[4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESCN1CCN(/N=C/c2ccc(C3=NOC(CN4CCN(CC(=O)O)CC4)C3)cc2)CC1
InChIInChI=1S/C22H32N6O3/c1-25-6-12-28(13-7-25)23-15-18-2-4-19(5-3-18)21-14-20(31-24-21)16-26-8-10-27(11-9-26)17-22(29)30/h2-5,15,20H,6-14,16-17H2,1H3,(H,29,30)/b23-15+
InChIKeyGOTWNAPYNSVGNA-HZHRSRAPSA-N
MW428.54 g/mol
LogP0.46
Rot. Bonds7

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

2-[4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 18407574) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(E)-(4-methylpiperazin-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-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID18407574
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name2-[4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESCN1CCN(/N=C/c2ccc(C3=NOC(CN4CCN(CC(=O)O)CC4)C3)cc2)CC1
InChIInChI=1S/C22H32N6O3/c1-25-6-12-28(13-7-25)23-15-18-2-4-19(5-3-18)21-14-20(31-24-21)16-26-8-10-27(11-9-26)17-22(29)30/h2-5,15,20H,6-14,16-17H2,1H3,(H,29,30)/b23-15+
InChIKeyGOTWNAPYNSVGNA-HZHRSRAPSA-N
XLogP0.46
TPSA84.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 50.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(E)-(4-methylpiperazin-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-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 18407574) is 2-[4-[[3-[4-[(E)-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is CN1CCN(/N=C/c2ccc(C3=NOC(CN4CCN(CC(=O)O)CC4)C3)cc2)CC1.
What is the InChIKey of 2-[4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is GOTWNAPYNSVGNA-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-25-6-12-28(13-7-25)23-15-18-2-4-19(5-3-18)21-14-20(31-24-21)16-26-8-10-27(11-9-26)17-22(29)30/h2-5,15,20H,6-14,16-17H2,1H3,(H,29,30)/b23-15+.
What are the key properties of 2-[4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 428.54 g/mol, XLogP of 0.46, 7 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-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 18407574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).