5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C28H28N6O4S — CID 154064007

About 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154064007) has the molecular formula C28H28N6O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154064007
• Molecular Formula: C28H28N6O4S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.19
• IUPAC Name: 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)nc(-c2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C28H28N6O4S/c1-17-10-21(31-22(11-17)19-2-3-23-24(12-19)38-16-37-23)15-29-14-18-5-8-34(9-6-18)27-30-7-4-20(32-27)13-25-26(35)33-28(36)39-25/h2-4,7,10-13,18,29H,5-6,8-9,14-16H2,1H3,(H,33,35,36)
• InChIKey: GFHYTIXYWQXXLP-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	3.91
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-[[[6-(1,3-benzodioxol-5-yl)-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154064007) is 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)nc(-c2ccc3c(c2)OCO3)c1.

What is the InChIKey of 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is GFHYTIXYWQXXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4S/c1-17-10-21(31-22(11-17)19-2-3-23-24(12-19)38-16-37-23)15-29-14-18-5-8-34(9-6-18)27-30-7-4-20(32-27)13-25-26(35)33-28(36)39-25/h2-4,7,10-13,18,29H,5-6,8-9,14-16H2,1H3,(H,33,35,36).

What are the key properties of 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 544.64 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154064007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).