5-[[2-[4-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-4-[(1H-indol-5-ylmethylamino)methyl]piperidin-3-yl]methyl]-4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C48H47FN12O4S2 — CID 123257619

About 5-[[2-[4-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-4-[(1H-indol-5-ylmethylamino)methyl]piperidin-3-yl]methyl]-4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-4-[(1H-indol-5-ylmethylamino)methyl]piperidin-3-yl]methyl]-4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123257619) has the molecular formula C48H47FN12O4S2 and a molecular weight of 939.12 g/mol. Its IUPAC name is 5-[[2-[4-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-4-[(1H-indol-5-ylmethylamino)methyl]piperidin-3-yl]methyl]-4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-4-[(1H-indol-5-ylmethylamino)methyl]piperidin-3-yl]methyl]-4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123257619
• Molecular Formula: C48H47FN12O4S2
• Molecular Weight: 939.12 g/mol
• Exact Mass: 938.33
• IUPAC Name: 5-[[2-[4-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-4-[(1H-indol-5-ylmethylamino)methyl]piperidin-3-yl]methyl]-4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccc5cc(F)ccc5n4)(CC4CN(c5nccc(C=C6SC(=O)NC6=O)n5)CCC4CNCc4ccc5[nH]ccc5c4)CC3)n2)S1
• InChI: InChI=1S/C48H47FN12O4S2/c49-34-3-6-39-30(20-34)2-4-37(55-39)26-51-28-48(11-17-60(18-12-48)44-53-14-8-35(56-44)21-40-42(62)58-46(64)66-40)23-33-27-61(45-54-15-9-36(57-45)22-41-43(63)59-47(65)67-41)16-10-32(33)25-50-24-29-1-5-38-31(19-29)7-13-52-38/h1-9,13-15,19-22,32-33,50-52H,10-12,16-18,23-28H2,(H,58,62,64)(H,59,63,65)
• InChIKey: BVWRFUPRKDIHQZ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 203.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.12
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-4-[(1H-indol-5-ylmethylamino)methyl]piperidin-3-yl]methyl]-4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-4-[(1H-indol-5-ylmethylamino)methyl]piperidin-3-yl]methyl]-4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123257619) is 5-[[2-[4-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-4-[(1H-indol-5-ylmethylamino)methyl]piperidin-3-yl]methyl]-4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-[4-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-4-[(1H-indol-5-ylmethylamino)methyl]piperidin-3-yl]methyl]-4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-4-[(1H-indol-5-ylmethylamino)methyl]piperidin-3-yl]methyl]-4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccc5cc(F)ccc5n4)(CC4CN(c5nccc(C=C6SC(=O)NC6=O)n5)CCC4CNCc4ccc5[nH]ccc5c4)CC3)n2)S1.

What is the InChIKey of 5-[[2-[4-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-4-[(1H-indol-5-ylmethylamino)methyl]piperidin-3-yl]methyl]-4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is BVWRFUPRKDIHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47FN12O4S2/c49-34-3-6-39-30(20-34)2-4-37(55-39)26-51-28-48(11-17-60(18-12-48)44-53-14-8-35(56-44)21-40-42(62)58-46(64)66-40)23-33-27-61(45-54-15-9-36(57-45)22-41-43(63)59-47(65)67-41)16-10-32(33)25-50-24-29-1-5-38-31(19-29)7-13-52-38/h1-9,13-15,19-22,32-33,50-52H,10-12,16-18,23-28H2,(H,58,62,64)(H,59,63,65).

What are the key properties of 5-[[2-[4-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-4-[(1H-indol-5-ylmethylamino)methyl]piperidin-3-yl]methyl]-4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-[4-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-4-[(1H-indol-5-ylmethylamino)methyl]piperidin-3-yl]methyl]-4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 939.12 g/mol, XLogP of 6.78, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-4-[(1H-indol-5-ylmethylamino)methyl]piperidin-3-yl]methyl]-4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123257619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).