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

C23H33N5O4 — CID 18407621

IUPAC2-[4-hydroxy-4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
SMILESCN1CCN(/N=C/c2ccc(C3=NOC(CC4(O)CCN(CC(=O)O)CC4)C3)cc2)CC1
InChIInChI=1S/C23H33N5O4/c1-26-10-12-28(13-11-26)24-16-18-2-4-19(5-3-18)21-14-20(32-25-21)15-23(31)6-8-27(9-7-23)17-22(29)30/h2-5,16,20,31H,6-15,17H2,1H3,(H,29,30)/b24-16+
InChIKeyFRYPXZJZYMWKQT-LFVJCYFKSA-N
MW443.55 g/mol
LogP1.06
Rot. Bonds7

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

2-[4-hydroxy-4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 18407621) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[4-hydroxy-4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
PubChem CID18407621
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name2-[4-hydroxy-4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
SMILESCN1CCN(/N=C/c2ccc(C3=NOC(CC4(O)CCN(CC(=O)O)CC4)C3)cc2)CC1
InChIInChI=1S/C23H33N5O4/c1-26-10-12-28(13-11-26)24-16-18-2-4-19(5-3-18)21-14-20(32-25-21)15-23(31)6-8-27(9-7-23)17-22(29)30/h2-5,16,20,31H,6-15,17H2,1H3,(H,29,30)/b24-16+
InChIKeyFRYPXZJZYMWKQT-LFVJCYFKSA-N
XLogP1.06
TPSA101.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.06
H-Bond Donors ≤ 52
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-hydroxy-4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (CID 18407621) is 2-[4-hydroxy-4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is CN1CCN(/N=C/c2ccc(C3=NOC(CC4(O)CCN(CC(=O)O)CC4)C3)cc2)CC1.
What is the InChIKey of 2-[4-hydroxy-4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is FRYPXZJZYMWKQT-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-26-10-12-28(13-11-26)24-16-18-2-4-19(5-3-18)21-14-20(32-25-21)15-23(31)6-8-27(9-7-23)17-22(29)30/h2-5,16,20,31H,6-15,17H2,1H3,(H,29,30)/b24-16+.
What are the key properties of 2-[4-hydroxy-4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
2-[4-hydroxy-4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 443.55 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 18407621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).