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

C28H27ClN2O3S — CID 2356504

IUPAC5-(4-benzylpiperidin-1-yl)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H27ClN2O3S/c1-20-11-13-23(14-12-20)35(32,33)27-28(34-26(30-27)24-9-5-6-10-25(24)29)31-17-15-22(16-18-31)19-21-7-3-2-4-8-21/h2-14,22H,15-19H2,1H3
InChIKeyYMPLJTMDPBFSMS-UHFFFAOYSA-N
MW507.06 g/mol
LogP6.60
Rot. Bonds6

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

5-(4-benzylpiperidin-1-yl)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole (PubChem CID 2356504) has the molecular formula C28H27ClN2O3S and a molecular weight of 507.06 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
PubChem CID2356504
Molecular FormulaC28H27ClN2O3S
Molecular Weight507.06 g/mol
Exact Mass506.14
IUPAC Name5-(4-benzylpiperidin-1-yl)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H27ClN2O3S/c1-20-11-13-23(14-12-20)35(32,33)27-28(34-26(30-27)24-9-5-6-10-25(24)29)31-17-15-22(16-18-31)19-21-7-3-2-4-8-21/h2-14,22H,15-19H2,1H3
InChIKeyYMPLJTMDPBFSMS-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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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole (CID 2356504) is 5-(4-benzylpiperidin-1-yl)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole is Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The InChIKey is YMPLJTMDPBFSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3S/c1-20-11-13-23(14-12-20)35(32,33)27-28(34-26(30-27)24-9-5-6-10-25(24)29)31-17-15-22(16-18-31)19-21-7-3-2-4-8-21/h2-14,22H,15-19H2,1H3.
What are the key properties of 5-(4-benzylpiperidin-1-yl)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
5-(4-benzylpiperidin-1-yl)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-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)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole is sourced from PubChem (CID 2356504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).