3-phenyl-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]-5-piperidin-1-ylpentan-1-one

C31H36N2O3S2 — CID 167553183

About 3-phenyl-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]-5-piperidin-1-ylpentan-1-one

3-phenyl-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]-5-piperidin-1-ylpentan-1-one (PubChem CID 167553183) has the molecular formula C31H36N2O3S2 and a molecular weight of 548.77 g/mol. Its IUPAC name is 3-phenyl-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]-5-piperidin-1-ylpentan-1-one.

Molecular Properties

• Compound Name: 3-phenyl-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]-5-piperidin-1-ylpentan-1-one
• PubChem CID: 167553183
• Molecular Formula: C31H36N2O3S2
• Molecular Weight: 548.77 g/mol
• Exact Mass: 548.22
• IUPAC Name: 3-phenyl-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]-5-piperidin-1-ylpentan-1-one
• SMILES: O=C(CC(CCN1CCCCC1)c1ccccc1)C1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C31H36N2O3S2/c34-30(24-28(26-12-6-2-7-13-26)18-21-32-19-8-3-9-20-32)31-33(22-23-37-31)38(35,36)29-16-14-27(15-17-29)25-10-4-1-5-11-25/h1-2,4-7,10-17,28,31H,3,8-9,18-24H2
• InChIKey: CRCYLNPQSJKMLS-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 57.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.77
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]-5-piperidin-1-ylpentan-1-one?

The IUPAC name of 3-phenyl-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]-5-piperidin-1-ylpentan-1-one (CID 167553183) is 3-phenyl-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]-5-piperidin-1-ylpentan-1-one.

What is the SMILES notation for 3-phenyl-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]-5-piperidin-1-ylpentan-1-one?

The canonical SMILES for 3-phenyl-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]-5-piperidin-1-ylpentan-1-one is O=C(CC(CCN1CCCCC1)c1ccccc1)C1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 3-phenyl-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]-5-piperidin-1-ylpentan-1-one?

The InChIKey is CRCYLNPQSJKMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3S2/c34-30(24-28(26-12-6-2-7-13-26)18-21-32-19-8-3-9-20-32)31-33(22-23-37-31)38(35,36)29-16-14-27(15-17-29)25-10-4-1-5-11-25/h1-2,4-7,10-17,28,31H,3,8-9,18-24H2.

What are the key properties of 3-phenyl-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]-5-piperidin-1-ylpentan-1-one?

3-phenyl-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]-5-piperidin-1-ylpentan-1-one has a molecular weight of 548.77 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]-5-piperidin-1-ylpentan-1-one is sourced from PubChem (CID 167553183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).