5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C₃₁H₃₄N₄O₄S — CID 158315111

About 5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 158315111) has the molecular formula C₃₁H₃₄N₄O₄S and a molecular weight of 558.70 g/mol. Its IUPAC name is 5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 158315111
• Molecular Formula: C₃₁H₃₄N₄O₄S
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.23
• IUPAC Name: 5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)CN(C)c1ccc(Oc2ccc3nc(COc4ccc(CC5(C)SC(=O)NC5=O)cc4)n(C)c3c2)cc1
• InChI: InChI=1S/C31H34N4O4S/c1-20(2)18-34(4)22-8-12-24(13-9-22)39-25-14-15-26-27(16-25)35(5)28(32-26)19-38-23-10-6-21(7-11-23)17-31(3)29(36)33-30(37)40-31/h6-16,20H,17-19H2,1-5H3,(H,33,36,37)
• InChIKey: XOSXCFMOZLILIW-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 158315111) is 5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC(C)CN(C)c1ccc(Oc2ccc3nc(COc4ccc(CC5(C)SC(=O)NC5=O)cc4)n(C)c3c2)cc1.

What is the InChIKey of 5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is XOSXCFMOZLILIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-20(2)18-34(4)22-8-12-24(13-9-22)39-25-14-15-26-27(16-25)35(5)28(32-26)19-38-23-10-6-21(7-11-23)17-31(3)29(36)33-30(37)40-31/h6-16,20H,17-19H2,1-5H3,(H,33,36,37).

What are the key properties of 5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 558.70 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 158315111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158315111 — identifiers, structure, computed properties (public domain)

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