4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C16H15N3O5 — CID 53289881

IUPAC4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C)C(=O)c2ccco2)cc1
InChIInChI=1S/C16H15N3O5/c1-18(15(20)14-4-3-9-23-14)10-13-16(21)24-17-19(13)11-5-7-12(22-2)8-6-11/h3-9H,10H2,1-2H3
InChIKeyRXIUPGLCSAKRMC-UHFFFAOYSA-N
MW329.31 g/mol
LogP0.90
Rot. Bonds5

About 4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53289881) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53289881
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C)C(=O)c2ccco2)cc1
InChIInChI=1S/C16H15N3O5/c1-18(15(20)14-4-3-9-23-14)10-13-16(21)24-17-19(13)11-5-7-12(22-2)8-6-11/h3-9H,10H2,1-2H3
InChIKeyRXIUPGLCSAKRMC-UHFFFAOYSA-N
XLogP0.90
TPSA95.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[acetyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53275359
4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289973
3-(4-methoxyphenyl)-4-[[methyl-(2-methylbenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
CID 53289941
4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289855
3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
CID 53289897
4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289847
4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289839
4-[[cyclopropyl-(2-phenoxyacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289991
4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289913
4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53277672
3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate
CID 53274444
3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate
CID 53290123

Frequently Asked Questions

What is the IUPAC name of 4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53289881) is 4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2CN(C)C(=O)c2ccco2)cc1.
What is the InChIKey of 4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is RXIUPGLCSAKRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-18(15(20)14-4-3-9-23-14)10-13-16(21)24-17-19(13)11-5-7-12(22-2)8-6-11/h3-9H,10H2,1-2H3.
What are the key properties of 4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 329.31 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53289881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).