5-[[2-[4-[[[2-(2,4-dimethoxyphenyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C32H32N6O4S — CID 154062438

About 5-[[2-[4-[[[2-(2,4-dimethoxyphenyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[2-(2,4-dimethoxyphenyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062438) has the molecular formula C32H32N6O4S and a molecular weight of 596.71 g/mol. Its IUPAC name is 5-[[2-[4-[[[2-(2,4-dimethoxyphenyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[2-(2,4-dimethoxyphenyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062438
• Molecular Formula: C32H32N6O4S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.22
• IUPAC Name: 5-[[2-[4-[[[2-(2,4-dimethoxyphenyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(-c2nc3ccccc3cc2CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)c(OC)c1
• InChI: InChI=1S/C32H32N6O4S/c1-41-24-7-8-25(27(17-24)42-2)29-22(15-21-5-3-4-6-26(21)36-29)19-33-18-20-10-13-38(14-11-20)31-34-12-9-23(35-31)16-28-30(39)37-32(40)43-28/h3-9,12,15-17,20,33H,10-11,13-14,18-19H2,1-2H3,(H,37,39,40)
• InChIKey: ZJGPDQLOKFKNKP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[[2-(2,4-dimethoxyphenyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[[2-(2,4-dimethoxyphenyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062438) is 5-[[2-[4-[[[2-(2,4-dimethoxyphenyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-[4-[[[2-(2,4-dimethoxyphenyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[2-(2,4-dimethoxyphenyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(-c2nc3ccccc3cc2CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)c(OC)c1.

What is the InChIKey of 5-[[2-[4-[[[2-(2,4-dimethoxyphenyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ZJGPDQLOKFKNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4S/c1-41-24-7-8-25(27(17-24)42-2)29-22(15-21-5-3-4-6-26(21)36-29)19-33-18-20-10-13-38(14-11-20)31-34-12-9-23(35-31)16-28-30(39)37-32(40)43-28/h3-9,12,15-17,20,33H,10-11,13-14,18-19H2,1-2H3,(H,37,39,40).

What are the key properties of 5-[[2-[4-[[[2-(2,4-dimethoxyphenyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-[4-[[[2-(2,4-dimethoxyphenyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 596.71 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[2-(2,4-dimethoxyphenyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).