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

C23H26ClFN2O2S — CID 23029529

IUPAC5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one
SMILESCOc1ccc(N2CC(CN3CCC(Cc4cc(F)ccc4Cl)CC3)SC2=O)cc1
InChIInChI=1S/C23H26ClFN2O2S/c1-29-20-5-3-19(4-6-20)27-15-21(30-23(27)28)14-26-10-8-16(9-11-26)12-17-13-18(25)2-7-22(17)24/h2-7,13,16,21H,8-12,14-15H2,1H3
InChIKeyXIXBCGCFBOHRKD-UHFFFAOYSA-N
MW448.99 g/mol
LogP5.48
Rot. Bonds6

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

5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one (PubChem CID 23029529) has the molecular formula C23H26ClFN2O2S and a molecular weight of 448.99 g/mol. Its IUPAC name is 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one
PubChem CID23029529
Molecular FormulaC23H26ClFN2O2S
Molecular Weight448.99 g/mol
Exact Mass448.14
IUPAC Name5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one
SMILESCOc1ccc(N2CC(CN3CCC(Cc4cc(F)ccc4Cl)CC3)SC2=O)cc1
InChIInChI=1S/C23H26ClFN2O2S/c1-29-20-5-3-19(4-6-20)27-15-21(30-23(27)28)14-26-10-8-16(9-11-26)12-17-13-18(25)2-7-22(17)24/h2-7,13,16,21H,8-12,14-15H2,1H3
InChIKeyXIXBCGCFBOHRKD-UHFFFAOYSA-N
XLogP5.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one?
The IUPAC name of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one (CID 23029529) is 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one.
What is the SMILES notation for 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one?
The canonical SMILES for 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one is COc1ccc(N2CC(CN3CCC(Cc4cc(F)ccc4Cl)CC3)SC2=O)cc1.
What is the InChIKey of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one?
The InChIKey is XIXBCGCFBOHRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O2S/c1-29-20-5-3-19(4-6-20)27-15-21(30-23(27)28)14-26-10-8-16(9-11-26)12-17-13-18(25)2-7-22(17)24/h2-7,13,16,21H,8-12,14-15H2,1H3.
What are the key properties of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one?
5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one has a molecular weight of 448.99 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one is sourced from PubChem (CID 23029529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).