N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide

C21H22FN3O5 — CID 9277247

IUPACN-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide
SMILESCOc1cc(C)c(CN(C)C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1OC
InChIInChI=1S/C21H22FN3O5/c1-13-9-17(28-3)18(29-4)10-15(13)11-24(2)19(26)12-25-21(27)30-20(23-25)14-5-7-16(22)8-6-14/h5-10H,11-12H2,1-4H3
InChIKeyZQBONGGQCJLLDH-UHFFFAOYSA-N
MW415.42 g/mol
LogP2.63
Rot. Bonds7

About N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide

N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide (PubChem CID 9277247) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide
PubChem CID9277247
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC NameN-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide
SMILESCOc1cc(C)c(CN(C)C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1OC
InChIInChI=1S/C21H22FN3O5/c1-13-9-17(28-3)18(29-4)10-15(13)11-24(2)19(26)12-25-21(27)30-20(23-25)14-5-7-16(22)8-6-14/h5-10H,11-12H2,1-4H3
InChIKeyZQBONGGQCJLLDH-UHFFFAOYSA-N
XLogP2.63
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methyl-N-phenylacetamide
CID 17488468
N-benzyl-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-(2-methoxyethyl)acetamide
CID 17435515
2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N',N'-dimethylacetohydrazide
CID 9180359
N-ethyl-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-phenylacetamide
CID 17405547
2-(2,5-difluorophenyl)sulfanyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 9277264
2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 42891981
3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 17474157
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)-N-methylacetamide
CID 9341899
N-(4-fluoro-2-methylphenyl)-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetamide
CID 9426253
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7721650
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 18098618
N-ethyl-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 27040470

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide?
The IUPAC name of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide (CID 9277247) is N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide is COc1cc(C)c(CN(C)C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide?
The InChIKey is ZQBONGGQCJLLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-13-9-17(28-3)18(29-4)10-15(13)11-24(2)19(26)12-25-21(27)30-20(23-25)14-5-7-16(22)8-6-14/h5-10H,11-12H2,1-4H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide?
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide has a molecular weight of 415.42 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide is sourced from PubChem (CID 9277247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).