4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate

C22H21N5O6 — CID 53296277

IUPAC4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESNC(=O)c1ccc(NC(=O)CC2OCCN(Cc3c([O-])on[n+]3-c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H21N5O6/c23-20(29)14-6-8-15(9-7-14)24-19(28)12-18-21(30)26(10-11-32-18)13-17-22(31)33-25-27(17)16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H3-,23,24,25,28,29,31)
InChIKeyAKAXWUGOPUUKCE-UHFFFAOYSA-N
MW451.44 g/mol
LogP-0.12
Rot. Bonds7

About 4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate

4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53296277) has the molecular formula C22H21N5O6 and a molecular weight of 451.44 g/mol. Its IUPAC name is 4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53296277
Molecular FormulaC22H21N5O6
Molecular Weight451.44 g/mol
Exact Mass451.15
IUPAC Name4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESNC(=O)c1ccc(NC(=O)CC2OCCN(Cc3c([O-])on[n+]3-c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H21N5O6/c23-20(29)14-6-8-15(9-7-14)24-19(28)12-18-21(30)26(10-11-32-18)13-17-22(31)33-25-27(17)16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H3-,23,24,25,28,29,31)
InChIKeyAKAXWUGOPUUKCE-UHFFFAOYSA-N
XLogP-0.12
TPSA154.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate 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 4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate (CID 53296277) is 4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate is NC(=O)c1ccc(NC(=O)CC2OCCN(Cc3c([O-])on[n+]3-c3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is AKAXWUGOPUUKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6/c23-20(29)14-6-8-15(9-7-14)24-19(28)12-18-21(30)26(10-11-32-18)13-17-22(31)33-25-27(17)16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H3-,23,24,25,28,29,31).
What are the key properties of 4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate?
4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 451.44 g/mol, XLogP of -0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).