N-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide

C23H22N4O6 — CID 67612754

IUPACN-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C2=NN(CCc3cccc(NC(=O)c4ccno4)c3)C(=O)OC2)cc1OC
InChIInChI=1S/C23H22N4O6/c1-30-19-7-6-16(13-21(19)31-2)18-14-32-23(29)27(26-18)11-9-15-4-3-5-17(12-15)25-22(28)20-8-10-24-33-20/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,25,28)
InChIKeyLRGKYAYFRPMWKZ-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.34
Rot. Bonds8

About N-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide

N-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 67612754) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is N-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide
PubChem CID67612754
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC NameN-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C2=NN(CCc3cccc(NC(=O)c4ccno4)c3)C(=O)OC2)cc1OC
InChIInChI=1S/C23H22N4O6/c1-30-19-7-6-16(13-21(19)31-2)18-14-32-23(29)27(26-18)11-9-15-4-3-5-17(12-15)25-22(28)20-8-10-24-33-20/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,25,28)
InChIKeyLRGKYAYFRPMWKZ-UHFFFAOYSA-N
XLogP3.34
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 110693653
N-[3-[[(5R)-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide
CID 174474431
N-[3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 60630049
N-[3-[[6-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]furan-2-carboxamide
CID 141065680
N-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide
CID 54293615
N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide
CID 19358046
N-[4-[2-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]phenyl]propanamide
CID 18623390
N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide
CID 54058579
N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide
CID 54392104
N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 15997665
N-[4-[2-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 54176992
methyl 2-[3-(1,2-oxazole-5-carbonylamino)phenoxy]acetate
CID 61057722

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide (CID 67612754) is N-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide is COc1ccc(C2=NN(CCc3cccc(NC(=O)c4ccno4)c3)C(=O)OC2)cc1OC.
What is the InChIKey of N-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is LRGKYAYFRPMWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-30-19-7-6-16(13-21(19)31-2)18-14-32-23(29)27(26-18)11-9-15-4-3-5-17(12-15)25-22(28)20-8-10-24-33-20/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,25,28).
What are the key properties of N-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide?
N-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 450.45 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 67612754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).