5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one

C22H30ClFN2OS — CID 23029537

About 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one

5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one (PubChem CID 23029537) has the molecular formula C22H30ClFN2OS and a molecular weight of 425.01 g/mol. Its IUPAC name is 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one
• PubChem CID: 23029537
• Molecular Formula: C22H30ClFN2OS
• Molecular Weight: 425.01 g/mol
• Exact Mass: 424.18
• IUPAC Name: 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one
• SMILES: O=C1SC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CN1C1CCCCC1
• InChI: InChI=1S/C22H30ClFN2OS/c23-21-7-6-18(24)13-17(21)12-16-8-10-25(11-9-16)14-20-15-26(22(27)28-20)19-4-2-1-3-5-19/h6-7,13,16,19-20H,1-5,8-12,14-15H2
• InChIKey: DXQLNIFTXBXJDL-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.01
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one?

The IUPAC name of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one (CID 23029537) is 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one.

What is the SMILES notation for 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one?

The canonical SMILES for 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one is O=C1SC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CN1C1CCCCC1.

What is the InChIKey of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one?

The InChIKey is DXQLNIFTXBXJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN2OS/c23-21-7-6-18(24)13-17(21)12-16-8-10-25(11-9-16)14-20-15-26(22(27)28-20)19-4-2-1-3-5-19/h6-7,13,16,19-20H,1-5,8-12,14-15H2.

What are the key properties of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one?

5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one has a molecular weight of 425.01 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 23029537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).