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

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Related Compounds

5-(4-benzylpiperidin-1-yl)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 2356504
5-(4-ethylpiperidin-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 18826788
4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole
CID 18826940
2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18826769
5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 18825385
4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-5-(4-phenylpiperazin-1-yl)-1,3-oxazole
CID 18826888
2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 4825667
2-(2-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18889845
4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine
CID 18826933
4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-N,N-dimethyl-1,3-oxazol-5-amine
CID 18826901
2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18825898
5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole
CID 18825244

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).