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

C26H33BrN2O3S — CID 23029222

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

5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one (PubChem CID 23029222) has the molecular formula C26H33BrN2O3S and a molecular weight of 533.53 g/mol. Its IUPAC name is 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one
• PubChem CID: 23029222
• Molecular Formula: C26H33BrN2O3S
• Molecular Weight: 533.53 g/mol
• Exact Mass: 532.14
• IUPAC Name: 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one
• SMILES: COc1ccc(N2CC(CN3CCC(Cc4cc(OC(C)C)ccc4Br)CC3)SC2=O)cc1
• InChI: InChI=1S/C26H33BrN2O3S/c1-18(2)32-23-8-9-25(27)20(15-23)14-19-10-12-28(13-11-19)16-24-17-29(26(30)33-24)21-4-6-22(31-3)7-5-21/h4-9,15,18-19,24H,10-14,16-17H2,1-3H3
• InChIKey: SMGZSZABKHMICH-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one?

The IUPAC name of 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one (CID 23029222) is 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one.

What is the SMILES notation for 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one?

The canonical SMILES for 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one is COc1ccc(N2CC(CN3CCC(Cc4cc(OC(C)C)ccc4Br)CC3)SC2=O)cc1.

What is the InChIKey of 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one?

The InChIKey is SMGZSZABKHMICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN2O3S/c1-18(2)32-23-8-9-25(27)20(15-23)14-19-10-12-28(13-11-19)16-24-17-29(26(30)33-24)21-4-6-22(31-3)7-5-21/h4-9,15,18-19,24H,10-14,16-17H2,1-3H3.

What are the key properties of 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one?

5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one has a molecular weight of 533.53 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one is sourced from PubChem (CID 23029222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).