(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

C18H21N5O5S — CID 55497181

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nc(-c3cccnc3)no2)n(C)c1
InChIInChI=1S/C18H21N5O5S/c1-4-23(5-2)29(25,26)14-9-15(22(3)11-14)18(24)27-12-16-20-17(21-28-16)13-7-6-8-19-10-13/h6-11H,4-5,12H2,1-3H3
InChIKeyKLCYJWMPEYELKT-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.86
Rot. Bonds8

About (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 55497181) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID55497181
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nc(-c3cccnc3)no2)n(C)c1
InChIInChI=1S/C18H21N5O5S/c1-4-23(5-2)29(25,26)14-9-15(22(3)11-14)18(24)27-12-16-20-17(21-28-16)13-7-6-8-19-10-13/h6-11H,4-5,12H2,1-3H3
InChIKeyKLCYJWMPEYELKT-UHFFFAOYSA-N
XLogP1.86
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55568413
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate
CID 55499436
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55487977
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-5-sulfamoylbenzoate
CID 55492427
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 55492264
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55493246
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 55500365
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55500019
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 55567775
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55563076
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 30026975
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55562307

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 55497181) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nc(-c3cccnc3)no2)n(C)c1.
What is the InChIKey of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is KLCYJWMPEYELKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-4-23(5-2)29(25,26)14-9-15(22(3)11-14)18(24)27-12-16-20-17(21-28-16)13-7-6-8-19-10-13/h6-11H,4-5,12H2,1-3H3.
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 1.86, 8 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-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 55497181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).