(5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one

C37H43N7O4S — CID 135427659

About (5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135427659) has the molecular formula C37H43N7O4S and a molecular weight of 681.86 g/mol. Its IUPAC name is (5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135427659
• Molecular Formula: C37H43N7O4S
• Molecular Weight: 681.86 g/mol
• Exact Mass: 681.31
• IUPAC Name: (5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\C2CCN(Cc3ccccc3)CC2)S/C1=C\c1ccc(N2CCC(NCC(O)COc3cccc4[nH]c(=O)[nH]c34)CC2)cc1
• InChI: InChI=1S/C37H43N7O4S/c45-30(24-48-32-8-4-7-31-34(32)41-36(47)40-31)22-38-27-15-19-44(20-16-27)29-11-9-25(10-12-29)21-33-35(46)42-37(49-33)39-28-13-17-43(18-14-28)23-26-5-2-1-3-6-26/h1-12,21,27-28,30,38,45H,13-20,22-24H2,(H,39,42,46)(H2,40,41,47)/b33-21-
• InChIKey: FKZZJKJKYMYIRA-HWIUFGAZSA-N
• XLogP: 4.08
• TPSA: 138.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.86
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 135427659) is (5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\C2CCN(Cc3ccccc3)CC2)S/C1=C\c1ccc(N2CCC(NCC(O)COc3cccc4[nH]c(=O)[nH]c34)CC2)cc1.

What is the InChIKey of (5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is FKZZJKJKYMYIRA-HWIUFGAZSA-N. The full InChI is InChI=1S/C37H43N7O4S/c45-30(24-48-32-8-4-7-31-34(32)41-36(47)40-31)22-38-27-15-19-44(20-16-27)29-11-9-25(10-12-29)21-33-35(46)42-37(49-33)39-28-13-17-43(18-14-28)23-26-5-2-1-3-6-26/h1-12,21,27-28,30,38,45H,13-20,22-24H2,(H,39,42,46)(H2,40,41,47)/b33-21-.

What are the key properties of (5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 681.86 g/mol, XLogP of 4.08, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135427659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).