5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole

C28H27ClN2O3S — CID 18825385

IUPAC5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCC(Cc4ccccc4)CC3)o2)cc1
InChIInChI=1S/C28H27ClN2O3S/c1-20-7-9-23(10-8-20)26-30-27(35(32,33)25-13-11-24(29)12-14-25)28(34-26)31-17-15-22(16-18-31)19-21-5-3-2-4-6-21/h2-14,22H,15-19H2,1H3
InChIKeyQKNKEWABALWESU-UHFFFAOYSA-N
MW507.06 g/mol
LogP6.60
Rot. Bonds6

About 5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole

5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 18825385) has the molecular formula C28H27ClN2O3S and a molecular weight of 507.06 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
PubChem CID18825385
Molecular FormulaC28H27ClN2O3S
Molecular Weight507.06 g/mol
Exact Mass506.14
IUPAC Name5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCC(Cc4ccccc4)CC3)o2)cc1
InChIInChI=1S/C28H27ClN2O3S/c1-20-7-9-23(10-8-20)26-30-27(35(32,33)25-13-11-24(29)12-14-25)28(34-26)31-17-15-22(16-18-31)19-21-5-3-2-4-6-21/h2-14,22H,15-19H2,1H3
InChIKeyQKNKEWABALWESU-UHFFFAOYSA-N
XLogP6.60
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 56.60
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
4-(benzenesulfonyl)-2-(4-methylphenyl)-5-pyrrolidin-1-yl-1,3-oxazole
CID 18824739
2-(4-chlorophenyl)-5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 2354466
5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole
CID 18890386
1-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 3447007
5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole
CID 16650058
5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 18825236
5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole
CID 18826937
2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 2348522
(2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
CID 2347730
4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole
CID 18825490
5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 18890366

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole (CID 18825385) is 5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole is Cc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCC(Cc4ccccc4)CC3)o2)cc1.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is QKNKEWABALWESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3S/c1-20-7-9-23(10-8-20)26-30-27(35(32,33)25-13-11-24(29)12-14-25)28(34-26)31-17-15-22(16-18-31)19-21-5-3-2-4-6-21/h2-14,22H,15-19H2,1H3.
What are the key properties of 5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 507.06 g/mol, XLogP of 6.60, 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-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 18825385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).