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

C52H52N12O6S2 — CID 123703508

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

(5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123703508) has the molecular formula C52H52N12O6S2 and a molecular weight of 1005.20 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123703508
• Molecular Formula: C52H52N12O6S2
• Molecular Weight: 1005.20 g/mol
• Exact Mass: 1004.36
• IUPAC Name: (5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccc6c(c5)OCO6)n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(C5=CC=CC5)n4)CC3)n2)S1
• InChI: InChI=1S/C27H26N6O4S.C25H26N6O2S/c34-25-24(38-27(35)32-25)13-19-6-9-29-26(31-19)33-10-7-17(8-11-33)14-28-15-20-2-1-3-21(30-20)18-4-5-22-23(12-18)37-16-36-22;32-23-22(34-25(33)30-23)14-19-8-11-27-24(29-19)31-12-9-17(10-13-31)15-26-16-20-6-3-7-21(28-20)18-4-1-2-5-18/h1-6,9,12-13,17,28H,7-8,10-11,14-16H2,(H,32,34,35);1-4,6-8,11,14,17,26H,5,9-10,12-13,15-16H2,(H,30,32,33)/b24-13-;22-14-
• InChIKey: GTAZSYSPERNLCN-CEKLSOAZSA-N
• XLogP: 7.14
• TPSA: 218.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.20
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of (5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123703508) is (5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-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-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccc6c(c5)OCO6)n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(C5=CC=CC5)n4)CC3)n2)S1.

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

The InChIKey is GTAZSYSPERNLCN-CEKLSOAZSA-N. The full InChI is InChI=1S/C27H26N6O4S.C25H26N6O2S/c34-25-24(38-27(35)32-25)13-19-6-9-29-26(31-19)33-10-7-17(8-11-33)14-28-15-20-2-1-3-21(30-20)18-4-5-22-23(12-18)37-16-36-22;32-23-22(34-25(33)30-23)14-19-8-11-27-24(29-19)31-12-9-17(10-13-31)15-26-16-20-6-3-7-21(28-20)18-4-1-2-5-18/h1-6,9,12-13,17,28H,7-8,10-11,14-16H2,(H,32,34,35);1-4,6-8,11,14,17,26H,5,9-10,12-13,15-16H2,(H,30,32,33)/b24-13-;22-14-.

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

(5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 1005.20 g/mol, XLogP of 7.14, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123703508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).