3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate

C21H22N4O5S — CID 55488125

IUPAC3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCCCc1nc(-c2cccnc2)no1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H22N4O5S/c26-21(16-7-9-18(10-8-16)31(27,28)25-12-1-2-13-25)29-14-4-6-19-23-20(24-30-19)17-5-3-11-22-15-17/h3,5,7-11,15H,1-2,4,6,12-14H2
InChIKeyDIDVAJAHBSPLMP-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.71
Rot. Bonds8

About 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 55488125) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID55488125
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCCCc1nc(-c2cccnc2)no1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H22N4O5S/c26-21(16-7-9-18(10-8-16)31(27,28)25-12-1-2-13-25)29-14-4-6-19-23-20(24-30-19)17-5-3-11-22-15-17/h3,5,7-11,15H,1-2,4,6,12-14H2
InChIKeyDIDVAJAHBSPLMP-UHFFFAOYSA-N
XLogP2.71
TPSA115.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 55487816
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55568059
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55486899
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-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 55488811
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 55568421
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 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55568749
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55623124
(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 4-[(2-cyanoacetyl)amino]benzoate
CID 55487736
3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7551903

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 55488125) is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCCCc1nc(-c2cccnc2)no1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is DIDVAJAHBSPLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c26-21(16-7-9-18(10-8-16)31(27,28)25-12-1-2-13-25)29-14-4-6-19-23-20(24-30-19)17-5-3-11-22-15-17/h3,5,7-11,15H,1-2,4,6,12-14H2.
What are the key properties of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate?
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 442.50 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 55488125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).