5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one

C21H31BrN2O2S — CID 23030143

IUPAC5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one
SMILESCCCN1CC(CN2CCC(Cc3cc(OCC)ccc3Br)CC2)SC1=O
InChIInChI=1S/C21H31BrN2O2S/c1-3-9-24-15-19(27-21(24)25)14-23-10-7-16(8-11-23)12-17-13-18(26-4-2)5-6-20(17)22/h5-6,13,16,19H,3-4,7-12,14-15H2,1-2H3
InChIKeyAKZJEAHXRPPDOI-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.05
Rot. Bonds8

About 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one

5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one (PubChem CID 23030143) has the molecular formula C21H31BrN2O2S and a molecular weight of 455.46 g/mol. Its IUPAC name is 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one
PubChem CID23030143
Molecular FormulaC21H31BrN2O2S
Molecular Weight455.46 g/mol
Exact Mass454.13
IUPAC Name5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one
SMILESCCCN1CC(CN2CCC(Cc3cc(OCC)ccc3Br)CC2)SC1=O
InChIInChI=1S/C21H31BrN2O2S/c1-3-9-24-15-19(27-21(24)25)14-23-10-7-16(8-11-23)12-17-13-18(26-4-2)5-6-20(17)22/h5-6,13,16,19H,3-4,7-12,14-15H2,1-2H3
InChIKeyAKZJEAHXRPPDOI-UHFFFAOYSA-N
XLogP5.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-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 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one?
The IUPAC name of 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one (CID 23030143) is 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one.
What is the SMILES notation for 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one?
The canonical SMILES for 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one is CCCN1CC(CN2CCC(Cc3cc(OCC)ccc3Br)CC2)SC1=O.
What is the InChIKey of 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one?
The InChIKey is AKZJEAHXRPPDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O2S/c1-3-9-24-15-19(27-21(24)25)14-23-10-7-16(8-11-23)12-17-13-18(26-4-2)5-6-20(17)22/h5-6,13,16,19H,3-4,7-12,14-15H2,1-2H3.
What are the key properties of 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one?
5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one has a molecular weight of 455.46 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 23030143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).