5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide

C22H20F3N3O6 — CID 16767186

IUPAC5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCOc1cc(CC2CC(C(=O)N/N=C/c3ccccc3C(F)(F)F)=NO2)c(OC)c2c1OCO2
InChIInChI=1S/C22H20F3N3O6/c1-30-17-8-13(18(31-2)20-19(17)32-11-33-20)7-14-9-16(28-34-14)21(29)27-26-10-12-5-3-4-6-15(12)22(23,24)25/h3-6,8,10,14H,7,9,11H2,1-2H3,(H,27,29)/b26-10+
InChIKeyLUEJSNKYAKLESR-NSKAYECMSA-N
MW479.41 g/mol
LogP3.29
Rot. Bonds7

About 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide

5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 16767186) has the molecular formula C22H20F3N3O6 and a molecular weight of 479.41 g/mol. Its IUPAC name is 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID16767186
Molecular FormulaC22H20F3N3O6
Molecular Weight479.41 g/mol
Exact Mass479.13
IUPAC Name5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCOc1cc(CC2CC(C(=O)N/N=C/c3ccccc3C(F)(F)F)=NO2)c(OC)c2c1OCO2
InChIInChI=1S/C22H20F3N3O6/c1-30-17-8-13(18(31-2)20-19(17)32-11-33-20)7-14-9-16(28-34-14)21(29)27-26-10-12-5-3-4-6-15(12)22(23,24)25/h3-6,8,10,14H,7,9,11H2,1-2H3,(H,27,29)/b26-10+
InChIKeyLUEJSNKYAKLESR-NSKAYECMSA-N
XLogP3.29
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 26416801
ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 16766950
(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
CID 42587504
ethyl (5S)-5-[[4,7-dimethoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 26416341
1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine
CID 26415471
ethyl (5R)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 26415840
2-(4-methoxyphenyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6258756
N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(4-methylphenyl)ethanamine;hydrochloride
CID 90485889
2,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methylideneamino]furan-3-carboxamide
CID 847616
ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 26416359
ethyl (5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 42583907
N-[2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(trifluoromethyl)benzamide
CID 2046580

Frequently Asked Questions

What is the IUPAC name of 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 16767186) is 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide is COc1cc(CC2CC(C(=O)N/N=C/c3ccccc3C(F)(F)F)=NO2)c(OC)c2c1OCO2.
What is the InChIKey of 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is LUEJSNKYAKLESR-NSKAYECMSA-N. The full InChI is InChI=1S/C22H20F3N3O6/c1-30-17-8-13(18(31-2)20-19(17)32-11-33-20)7-14-9-16(28-34-14)21(29)27-26-10-12-5-3-4-6-15(12)22(23,24)25/h3-6,8,10,14H,7,9,11H2,1-2H3,(H,27,29)/b26-10+.
What are the key properties of 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide?
5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 479.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 16767186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).