3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate

C22H26N4O6S — CID 55939166

IUPAC3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)OCCCc2nc(-c3cccnc3)no2)C(C)C)cc1
InChIInChI=1S/C22H26N4O6S/c1-15(2)20(26-33(28,29)18-10-8-17(30-3)9-11-18)22(27)31-13-5-7-19-24-21(25-32-19)16-6-4-12-23-14-16/h4,6,8-12,14-15,20,26H,5,7,13H2,1-3H3/t20-/m0/s1
InChIKeyXQNCKMPIRACYKZ-FQEVSTJZSA-N
MW474.54 g/mol
LogP2.62
Rot. Bonds11

About 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55939166) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55939166
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)OCCCc2nc(-c3cccnc3)no2)C(C)C)cc1
InChIInChI=1S/C22H26N4O6S/c1-15(2)20(26-33(28,29)18-10-8-17(30-3)9-11-18)22(27)31-13-5-7-19-24-21(25-32-19)16-6-4-12-23-14-16/h4,6,8-12,14-15,20,26H,5,7,13H2,1-3H3/t20-/m0/s1
InChIKeyXQNCKMPIRACYKZ-FQEVSTJZSA-N
XLogP2.62
TPSA133.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 55569306
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55939021
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55939073
(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 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 55568006
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 55492264
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate
CID 55568618
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-chloro-5-methylsulfonylbenzoate
CID 55488895
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 55567788
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 55488292
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 55488125
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55568413

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (CID 55939166) is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is COc1ccc(S(=O)(=O)N[C@H](C(=O)OCCCc2nc(-c3cccnc3)no2)C(C)C)cc1.
What is the InChIKey of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is XQNCKMPIRACYKZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-15(2)20(26-33(28,29)18-10-8-17(30-3)9-11-18)22(27)31-13-5-7-19-24-21(25-32-19)16-6-4-12-23-14-16/h4,6,8-12,14-15,20,26H,5,7,13H2,1-3H3/t20-/m0/s1.
What are the key properties of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 474.54 g/mol, XLogP of 2.62, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55939166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).