(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C20H20N4O6S — CID 55500404

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCc2nc(-c3cccnc3)no2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H20N4O6S/c1-14-4-5-15(11-17(14)31(26,27)24-7-9-28-10-8-24)20(25)29-13-18-22-19(23-30-18)16-3-2-6-21-12-16/h2-6,11-12H,7-10,13H2,1H3
InChIKeyVTQIUMSDZMILJH-UHFFFAOYSA-N
MW444.47 g/mol
LogP1.82
Rot. Bonds6

About (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 55500404) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID55500404
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCc2nc(-c3cccnc3)no2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H20N4O6S/c1-14-4-5-15(11-17(14)31(26,27)24-7-9-28-10-8-24)20(25)29-13-18-22-19(23-30-18)16-3-2-6-21-12-16/h2-6,11-12H,7-10,13H2,1H3
InChIKeyVTQIUMSDZMILJH-UHFFFAOYSA-N
XLogP1.82
TPSA124.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16596407
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 8762046
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521576
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate
CID 55499436
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528770
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 55486745
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 43023466
(3-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 27010764
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 55500365
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 55487816
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641277
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 55492264

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 55500404) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)OCc2nc(-c3cccnc3)no2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is VTQIUMSDZMILJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-14-4-5-15(11-17(14)31(26,27)24-7-9-28-10-8-24)20(25)29-13-18-22-19(23-30-18)16-3-2-6-21-12-16/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 444.47 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 55500404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).