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

C27H26N6O4S — CID 154064005

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

5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154064005) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154064005
• Molecular Formula: C27H26N6O4S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.17
• IUPAC Name: 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cccnc4-c4ccc5c(c4)OCO5)CC3)n2)S1
• InChI: InChI=1S/C27H26N6O4S/c34-25-23(38-27(35)32-25)13-20-5-9-30-26(31-20)33-10-6-17(7-11-33)14-28-15-19-2-1-8-29-24(19)18-3-4-21-22(12-18)37-16-36-21/h1-5,8-9,12-13,17,28H,6-7,10-11,14-16H2,(H,32,34,35)
• InChIKey: WUNFCIYCPOTIQW-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	3.60
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-(1,3-benzodioxol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154064005) is 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-3-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-[[[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cccnc4-c4ccc5c(c4)OCO5)CC3)n2)S1.

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

The InChIKey is WUNFCIYCPOTIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4S/c34-25-23(38-27(35)32-25)13-20-5-9-30-26(31-20)33-10-6-17(7-11-33)14-28-15-19-2-1-8-29-24(19)18-3-4-21-22(12-18)37-16-36-21/h1-5,8-9,12-13,17,28H,6-7,10-11,14-16H2,(H,32,34,35).

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

5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 530.61 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154064005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).