2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid

C21H27N5O5 — CID 18407599

IUPAC2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC2CC(c3ccc(/C=N/N4CCOCC4)cc3)=NO2)CC1=O
InChIInChI=1S/C21H27N5O5/c27-20-14-24(5-6-25(20)15-21(28)29)13-18-11-19(23-31-18)17-3-1-16(2-4-17)12-22-26-7-9-30-10-8-26/h1-4,12,18H,5-11,13-15H2,(H,28,29)/b22-12+
InChIKeyGOJHIQZTKGFMBI-WSDLNYQXSA-N
MW429.48 g/mol
LogP0.07
Rot. Bonds7

About 2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid

2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 18407599) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid
PubChem CID18407599
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC2CC(c3ccc(/C=N/N4CCOCC4)cc3)=NO2)CC1=O
InChIInChI=1S/C21H27N5O5/c27-20-14-24(5-6-25(20)15-21(28)29)13-18-11-19(23-31-18)17-3-1-16(2-4-17)12-22-26-7-9-30-10-8-26/h1-4,12,18H,5-11,13-15H2,(H,28,29)/b22-12+
InChIKeyGOJHIQZTKGFMBI-WSDLNYQXSA-N
XLogP0.07
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid (CID 18407599) is 2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid is O=C(O)CN1CCN(CC2CC(c3ccc(/C=N/N4CCOCC4)cc3)=NO2)CC1=O.
What is the InChIKey of 2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is GOJHIQZTKGFMBI-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H27N5O5/c27-20-14-24(5-6-25(20)15-21(28)29)13-18-11-19(23-31-18)17-3-1-16(2-4-17)12-22-26-7-9-30-10-8-26/h1-4,12,18H,5-11,13-15H2,(H,28,29)/b22-12+.
What are the key properties of 2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid?
2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 429.48 g/mol, XLogP of 0.07, 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)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 18407599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).