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

C25H26N6O2S2 — CID 89077643

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

(5Z)-5-[[2-[4-[[methyl-[(6-thiophen-2-yl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89077643) has the molecular formula C25H26N6O2S2 and a molecular weight of 506.66 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[[methyl-[(6-thiophen-2-yl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-[[methyl-[(6-thiophen-2-yl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 89077643
• Molecular Formula: C25H26N6O2S2
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.16
• IUPAC Name: (5Z)-5-[[2-[4-[[methyl-[(6-thiophen-2-yl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CN(Cc1cccc(-c2cccs2)n1)CC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1
• InChI: InChI=1S/C25H26N6O2S2/c1-30(16-19-4-2-5-20(27-19)21-6-3-13-34-21)15-17-8-11-31(12-9-17)24-26-10-7-18(28-24)14-22-23(32)29-25(33)35-22/h2-7,10,13-14,17H,8-9,11-12,15-16H2,1H3,(H,29,32,33)/b22-14-
• InChIKey: XNMCAMNDXJHSBG-HMAPJEAMSA-N
• XLogP: 4.27
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
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-[[methyl-[(6-thiophen-2-yl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-[[methyl-[(6-thiophen-2-yl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89077643) is (5Z)-5-[[2-[4-[[methyl-[(6-thiophen-2-yl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[2-[4-[[methyl-[(6-thiophen-2-yl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(Cc1cccc(-c2cccs2)n1)CC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.

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

The InChIKey is XNMCAMNDXJHSBG-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H26N6O2S2/c1-30(16-19-4-2-5-20(27-19)21-6-3-13-34-21)15-17-8-11-31(12-9-17)24-26-10-7-18(28-24)14-22-23(32)29-25(33)35-22/h2-7,10,13-14,17H,8-9,11-12,15-16H2,1H3,(H,29,32,33)/b22-14-.

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

(5Z)-5-[[2-[4-[[methyl-[(6-thiophen-2-yl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 506.66 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[[methyl-[(6-thiophen-2-yl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89077643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).