[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C23H25N3O7S — CID 16596407

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1
InChIInChI=1S/C23H25N3O7S/c1-3-31-19-7-5-4-6-18(19)22-24-21(33-25-22)15-32-23(27)17-9-8-16(2)20(14-17)34(28,29)26-10-12-30-13-11-26/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyBNWXLSZYOMWZDJ-UHFFFAOYSA-N
MW487.53 g/mol
LogP2.82
Rot. Bonds8

About [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16596407) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID16596407
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1
InChIInChI=1S/C23H25N3O7S/c1-3-31-19-7-5-4-6-18(19)22-24-21(33-25-22)15-32-23(27)17-9-8-16(2)20(14-17)34(28,29)26-10-12-30-13-11-26/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyBNWXLSZYOMWZDJ-UHFFFAOYSA-N
XLogP2.82
TPSA121.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 55494683
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55500404
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16595707
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate
CID 55492426
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 16600938
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 8762046
imidazo[1,2-a]pyridin-2-ylmethyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 7761611
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 16596052
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16624854
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylfuran-2-carboxylate
CID 41489872
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521576
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16597218

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 16596407) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate is CCOc1ccccc1-c1noc(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is BNWXLSZYOMWZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-3-31-19-7-5-4-6-18(19)22-24-21(33-25-22)15-32-23(27)17-9-8-16(2)20(14-17)34(28,29)26-10-12-30-13-11-26/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 487.53 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16596407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).