5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole

C23H25FN2O3S — CID 18825451

IUPAC5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C23H25FN2O3S/c1-15-4-10-20(11-5-15)30(27,28)22-23(26-13-16(2)12-17(3)14-26)29-21(25-22)18-6-8-19(24)9-7-18/h4-11,16-17H,12-14H2,1-3H3
InChIKeyYSVFQAHMZHNVRY-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.10
Rot. Bonds4

About 5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole

5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole (PubChem CID 18825451) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
PubChem CID18825451
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C23H25FN2O3S/c1-15-4-10-20(11-5-15)30(27,28)22-23(26-13-16(2)12-17(3)14-26)29-21(25-22)18-6-8-19(24)9-7-18/h4-11,16-17H,12-14H2,1-3H3
InChIKeyYSVFQAHMZHNVRY-UHFFFAOYSA-N
XLogP5.10
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole (CID 18825451) is 5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole.
What is the SMILES notation for 5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The canonical SMILES for 5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole is Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2N2CC(C)CC(C)C2)cc1.
What is the InChIKey of 5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The InChIKey is YSVFQAHMZHNVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c1-15-4-10-20(11-5-15)30(27,28)22-23(26-13-16(2)12-17(3)14-26)29-21(25-22)18-6-8-19(24)9-7-18/h4-11,16-17H,12-14H2,1-3H3.
What are the key properties of 5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole has a molecular weight of 428.53 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole is sourced from PubChem (CID 18825451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).