5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole

C15H16BrFN2O3S — CID 91664465

IUPAC5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole
SMILESCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)oc2Br)CC1
InChIInChI=1S/C15H16BrFN2O3S/c1-23(20,21)19-8-6-10(7-9-19)13-14(16)22-15(18-13)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3
InChIKeyPYNXOBPBWSTZAZ-UHFFFAOYSA-N
MW403.27 g/mol
LogP3.38
Rot. Bonds3

About 5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole

5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole (PubChem CID 91664465) has the molecular formula C15H16BrFN2O3S and a molecular weight of 403.27 g/mol. Its IUPAC name is 5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole
PubChem CID91664465
Molecular FormulaC15H16BrFN2O3S
Molecular Weight403.27 g/mol
Exact Mass402.00
IUPAC Name5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole
SMILESCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)oc2Br)CC1
InChIInChI=1S/C15H16BrFN2O3S/c1-23(20,21)19-8-6-10(7-9-19)13-14(16)22-15(18-13)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3
InChIKeyPYNXOBPBWSTZAZ-UHFFFAOYSA-N
XLogP3.38
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole?
The IUPAC name of 5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole (CID 91664465) is 5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole.
What is the SMILES notation for 5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole?
The canonical SMILES for 5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole is CS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)oc2Br)CC1.
What is the InChIKey of 5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole?
The InChIKey is PYNXOBPBWSTZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O3S/c1-23(20,21)19-8-6-10(7-9-19)13-14(16)22-15(18-13)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3.
What are the key properties of 5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole?
5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole has a molecular weight of 403.27 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole is sourced from PubChem (CID 91664465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).