1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate

C18H18N4O6S — CID 55546344

IUPAC1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OC(C)c2nc(-c3cccnc3)no2)ccc1OC
InChIInChI=1S/C18H18N4O6S/c1-11(17-21-16(22-28-17)13-5-4-8-20-10-13)27-18(23)12-6-7-14(26-3)15(9-12)29(24,25)19-2/h4-11,19H,1-3H3
InChIKeyPWDKSRQAXWYPBB-UHFFFAOYSA-N
MW418.43 g/mol
LogP1.97
Rot. Bonds7

About 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate

1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate (PubChem CID 55546344) has the molecular formula C18H18N4O6S and a molecular weight of 418.43 g/mol. Its IUPAC name is 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
PubChem CID55546344
Molecular FormulaC18H18N4O6S
Molecular Weight418.43 g/mol
Exact Mass418.09
IUPAC Name1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OC(C)c2nc(-c3cccnc3)no2)ccc1OC
InChIInChI=1S/C18H18N4O6S/c1-11(17-21-16(22-28-17)13-5-4-8-20-10-13)27-18(23)12-6-7-14(26-3)15(9-12)29(24,25)19-2/h4-11,19H,1-3H3
InChIKeyPWDKSRQAXWYPBB-UHFFFAOYSA-N
XLogP1.97
TPSA133.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55562667
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 9475068
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
CID 55563330
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55546419
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 55546414
[(1S)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl] 2,6-dimethoxybenzoate
CID 52562351
[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate
CID 9380473
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55939073
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
CID 55563446
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-methylfuran-2-carboxylate
CID 46544316
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 55563235
[(1R)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl] 2-hydroxy-5-methylbenzoate
CID 52562250

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate?
The IUPAC name of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate (CID 55546344) is 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate?
The canonical SMILES for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OC(C)c2nc(-c3cccnc3)no2)ccc1OC.
What is the InChIKey of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate?
The InChIKey is PWDKSRQAXWYPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6S/c1-11(17-21-16(22-28-17)13-5-4-8-20-10-13)27-18(23)12-6-7-14(26-3)15(9-12)29(24,25)19-2/h4-11,19H,1-3H3.
What are the key properties of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate?
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate has a molecular weight of 418.43 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 55546344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).