3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one

C25H30Cl2N2O2S — CID 23028949

IUPAC3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one
SMILESCC(C)Oc1ccc(Cl)c(CC2CCN(CC3CN(c4ccc(Cl)cc4)C(=O)S3)CC2)c1
InChIInChI=1S/C25H30Cl2N2O2S/c1-17(2)31-22-7-8-24(27)19(14-22)13-18-9-11-28(12-10-18)15-23-16-29(25(30)32-23)21-5-3-20(26)4-6-21/h3-8,14,17-18,23H,9-13,15-16H2,1-2H3
InChIKeySMEWMZICMCNWDQ-UHFFFAOYSA-N
MW493.50 g/mol
LogP6.78
Rot. Bonds7

About 3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one

3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one (PubChem CID 23028949) has the molecular formula C25H30Cl2N2O2S and a molecular weight of 493.50 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one
PubChem CID23028949
Molecular FormulaC25H30Cl2N2O2S
Molecular Weight493.50 g/mol
Exact Mass492.14
IUPAC Name3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one
SMILESCC(C)Oc1ccc(Cl)c(CC2CCN(CC3CN(c4ccc(Cl)cc4)C(=O)S3)CC2)c1
InChIInChI=1S/C25H30Cl2N2O2S/c1-17(2)31-22-7-8-24(27)19(14-22)13-18-9-11-28(12-10-18)15-23-16-29(25(30)32-23)21-5-3-20(26)4-6-21/h3-8,14,17-18,23H,9-13,15-16H2,1-2H3
InChIKeySMEWMZICMCNWDQ-UHFFFAOYSA-N
XLogP6.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one?
The IUPAC name of 3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one (CID 23028949) is 3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one is CC(C)Oc1ccc(Cl)c(CC2CCN(CC3CN(c4ccc(Cl)cc4)C(=O)S3)CC2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one?
The InChIKey is SMEWMZICMCNWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O2S/c1-17(2)31-22-7-8-24(27)19(14-22)13-18-9-11-28(12-10-18)15-23-16-29(25(30)32-23)21-5-3-20(26)4-6-21/h3-8,14,17-18,23H,9-13,15-16H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one?
3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one has a molecular weight of 493.50 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 23028949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).