3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole

C14H16IN3O3S — CID 99964242

IUPAC3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCC[C@@H](c2nc(-c3ccccc3I)no2)C1
InChIInChI=1S/C14H16IN3O3S/c1-22(19,20)18-8-4-5-10(9-18)14-16-13(17-21-14)11-6-2-3-7-12(11)15/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m1/s1
InChIKeyXHQANMWNEJWZTI-SNVBAGLBSA-N
MW433.27 g/mol
LogP2.48
Rot. Bonds3

About 3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole

3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 99964242) has the molecular formula C14H16IN3O3S and a molecular weight of 433.27 g/mol. Its IUPAC name is 3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
PubChem CID99964242
Molecular FormulaC14H16IN3O3S
Molecular Weight433.27 g/mol
Exact Mass433.00
IUPAC Name3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCC[C@@H](c2nc(-c3ccccc3I)no2)C1
InChIInChI=1S/C14H16IN3O3S/c1-22(19,20)18-8-4-5-10(9-18)14-16-13(17-21-14)11-6-2-3-7-12(11)15/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m1/s1
InChIKeyXHQANMWNEJWZTI-SNVBAGLBSA-N
XLogP2.48
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 99817783
3-(2-methylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 99130325
3-(5-methyl-3-pyridinyl)-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 119043572
3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 45498888
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 68930683
5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
CID 92751686
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
3-(4-methoxyphenyl)-5-[(3R)-1-propylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1456310
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 3225890
5-[(3R)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 1453786
5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 1453789

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole (CID 99964242) is 3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole is CS(=O)(=O)N1CCC[C@@H](c2nc(-c3ccccc3I)no2)C1.
What is the InChIKey of 3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is XHQANMWNEJWZTI-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16IN3O3S/c1-22(19,20)18-8-4-5-10(9-18)14-16-13(17-21-14)11-6-2-3-7-12(11)15/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m1/s1.
What are the key properties of 3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 433.27 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodophenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 99964242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).