5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide

C21H21N3O5 — CID 20846818

IUPAC5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc(OC)c1OC
InChIInChI=1S/C21H21N3O5/c1-13-18(19(24-29-13)15-8-6-5-7-9-15)21(25)23-22-12-14-10-16(26-2)20(28-4)17(11-14)27-3/h5-12H,1-4H3,(H,23,25)/b22-12+
InChIKeyWKGROERAEILFAN-WSDLNYQXSA-N
MW395.42 g/mol
LogP3.44
Rot. Bonds7

About 5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide

5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide (PubChem CID 20846818) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide
PubChem CID20846818
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc(OC)c1OC
InChIInChI=1S/C21H21N3O5/c1-13-18(19(24-29-13)15-8-6-5-7-9-15)21(25)23-22-12-14-10-16(26-2)20(28-4)17(11-14)27-3/h5-12H,1-4H3,(H,23,25)/b22-12+
InChIKeyWKGROERAEILFAN-WSDLNYQXSA-N
XLogP3.44
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide (CID 20846818) is 5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide is COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc(OC)c1OC.
What is the InChIKey of 5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide?
The InChIKey is WKGROERAEILFAN-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13-18(19(24-29-13)15-8-6-5-7-9-15)21(25)23-22-12-14-10-16(26-2)20(28-4)17(11-14)27-3/h5-12H,1-4H3,(H,23,25)/b22-12+.
What are the key properties of 5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide?
5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 20846818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).