[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

C23H25N3O6S — CID 30392277

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccccc2SCc2nc(C)no2)cc1OCC
InChIInChI=1S/C23H25N3O6S/c1-4-29-18-11-10-16(12-19(18)30-5-2)25-21(27)13-31-23(28)17-8-6-7-9-20(17)33-14-22-24-15(3)26-32-22/h6-12H,4-5,13-14H2,1-3H3,(H,25,27)
InChIKeyBQHCGSDYQDZYHC-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.26
Rot. Bonds11

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (PubChem CID 30392277) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
PubChem CID30392277
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccccc2SCc2nc(C)no2)cc1OCC
InChIInChI=1S/C23H25N3O6S/c1-4-29-18-11-10-16(12-19(18)30-5-2)25-21(27)13-31-23(28)17-8-6-7-9-20(17)33-14-22-24-15(3)26-32-22/h6-12H,4-5,13-14H2,1-3H3,(H,25,27)
InChIKeyBQHCGSDYQDZYHC-UHFFFAOYSA-N
XLogP4.26
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate with MolForge

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30392152
[2-(2-methylanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155168
[2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155183
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 46517523
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30392133
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155172
N-(4-ethoxyphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 18154994
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609685
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 43046900
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 33225955
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485668
[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 36893386

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (CID 30392277) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is CCOc1ccc(NC(=O)COC(=O)c2ccccc2SCc2nc(C)no2)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The InChIKey is BQHCGSDYQDZYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-4-29-18-11-10-16(12-19(18)30-5-2)25-21(27)13-31-23(28)17-8-6-7-9-20(17)33-14-22-24-15(3)26-32-22/h6-12H,4-5,13-14H2,1-3H3,(H,25,27).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate has a molecular weight of 471.54 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 30392277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).