5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole

C27H24BrFN2O3S — CID 18826937

IUPAC5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole
SMILESO=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccccc2F)oc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H24BrFN2O3S/c28-21-10-12-22(13-11-21)35(32,33)26-27(34-25(30-26)23-8-4-5-9-24(23)29)31-16-14-20(15-17-31)18-19-6-2-1-3-7-19/h1-13,20H,14-18H2
InChIKeyKTKHSEZGVLMXEO-UHFFFAOYSA-N
MW555.47 g/mol
LogP6.54
Rot. Bonds6

About 5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole

5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole (PubChem CID 18826937) has the molecular formula C27H24BrFN2O3S and a molecular weight of 555.47 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole
PubChem CID18826937
Molecular FormulaC27H24BrFN2O3S
Molecular Weight555.47 g/mol
Exact Mass554.07
IUPAC Name5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole
SMILESO=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccccc2F)oc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H24BrFN2O3S/c28-21-10-12-22(13-11-21)35(32,33)26-27(34-25(30-26)23-8-4-5-9-24(23)29)31-16-14-20(15-17-31)18-19-6-2-1-3-7-19/h1-13,20H,14-18H2
InChIKeyKTKHSEZGVLMXEO-UHFFFAOYSA-N
XLogP6.54
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.47
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole (CID 18826937) is 5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole is O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccccc2F)oc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole?
The InChIKey is KTKHSEZGVLMXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrFN2O3S/c28-21-10-12-22(13-11-21)35(32,33)26-27(34-25(30-26)23-8-4-5-9-24(23)29)31-16-14-20(15-17-31)18-19-6-2-1-3-7-19/h1-13,20H,14-18H2.
What are the key properties of 5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole?
5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole has a molecular weight of 555.47 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 18826937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).