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

C24H26N6O3S — CID 89115019

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

(5Z)-5-[[2-[4-[[[2-(2,3-dihydrofuran-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89115019) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[[[2-(2,3-dihydrofuran-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-[[[2-(2,3-dihydrofuran-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 89115019
• Molecular Formula: C24H26N6O3S
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.18
• IUPAC Name: (5Z)-5-[[2-[4-[[[2-(2,3-dihydrofuran-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccnc4C4=CCCO4)CC3)n2)S1
• InChI: InChI=1S/C24H26N6O3S/c31-22-20(34-24(32)29-22)13-18-5-9-27-23(28-18)30-10-6-16(7-11-30)14-25-15-17-3-1-8-26-21(17)19-4-2-12-33-19/h1,3-5,8-9,13,16,25H,2,6-7,10-12,14-15H2,(H,29,31,32)/b20-13-
• InChIKey: MIRWAZAFHXPHSX-MOSHPQCFSA-N
• XLogP: 2.96
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (5Z)-5-[[2-[4-[[[2-(2,3-dihydrofuran-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89115019) is (5Z)-5-[[2-[4-[[[2-(2,3-dihydrofuran-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 (5Z)-5-[[2-[4-[[[2-(2,3-dihydrofuran-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[4-[[[2-(2,3-dihydrofuran-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccnc4C4=CCCO4)CC3)n2)S1.

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

The InChIKey is MIRWAZAFHXPHSX-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H26N6O3S/c31-22-20(34-24(32)29-22)13-18-5-9-27-23(28-18)30-10-6-16(7-11-30)14-25-15-17-3-1-8-26-21(17)19-4-2-12-33-19/h1,3-5,8-9,13,16,25H,2,6-7,10-12,14-15H2,(H,29,31,32)/b20-13-.

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

(5Z)-5-[[2-[4-[[[2-(2,3-dihydrofuran-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 478.58 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[[[2-(2,3-dihydrofuran-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89115019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).