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

C23H26ClFN2OS — CID 23028998

IUPAC3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one
SMILESO=C1SC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CN1Cc1ccccc1
InChIInChI=1S/C23H26ClFN2OS/c24-22-7-6-20(25)13-19(22)12-17-8-10-26(11-9-17)15-21-16-27(23(28)29-21)14-18-4-2-1-3-5-18/h1-7,13,17,21H,8-12,14-16H2
InChIKeyWCKRRPLYOVUSAV-UHFFFAOYSA-N
MW432.99 g/mol
LogP5.47
Rot. Bonds6

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

3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one (PubChem CID 23028998) has the molecular formula C23H26ClFN2OS and a molecular weight of 432.99 g/mol. Its IUPAC name is 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one
PubChem CID23028998
Molecular FormulaC23H26ClFN2OS
Molecular Weight432.99 g/mol
Exact Mass432.14
IUPAC Name3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one
SMILESO=C1SC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CN1Cc1ccccc1
InChIInChI=1S/C23H26ClFN2OS/c24-22-7-6-20(25)13-19(22)12-17-8-10-26(11-9-17)15-21-16-27(23(28)29-21)14-18-4-2-1-3-5-18/h1-7,13,17,21H,8-12,14-16H2
InChIKeyWCKRRPLYOVUSAV-UHFFFAOYSA-N
XLogP5.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.99
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one?
The IUPAC name of 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one (CID 23028998) is 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one is O=C1SC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CN1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one?
The InChIKey is WCKRRPLYOVUSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2OS/c24-22-7-6-20(25)13-19(22)12-17-8-10-26(11-9-17)15-21-16-27(23(28)29-21)14-18-4-2-1-3-5-18/h1-7,13,17,21H,8-12,14-16H2.
What are the key properties of 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one?
3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one has a molecular weight of 432.99 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 23028998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).