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

C31H34N4O4S — CID 158352824

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

(5R)-5-methyl-5-[[4-[[1-methyl-6-[3-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 158352824) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 158352824
• Molecular Formula: C31H34N4O4S
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.23
• IUPAC Name: (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)CN(C)c1cccc(Oc2ccc3nc(COc4ccc(C[C@@]5(C)SC(=O)NC5=O)cc4)n(C)c3c2)c1
• InChI: InChI=1S/C31H34N4O4S/c1-20(2)18-34(4)22-7-6-8-24(15-22)39-25-13-14-26-27(16-25)35(5)28(32-26)19-38-23-11-9-21(10-12-23)17-31(3)29(36)33-30(37)40-31/h6-16,20H,17-19H2,1-5H3,(H,33,36,37)/t31-/m1/s1
• InChIKey: QACHDUSHVBIKHN-WJOKGBTCSA-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 (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 158352824) is (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC(C)CN(C)c1cccc(Oc2ccc3nc(COc4ccc(C[C@@]5(C)SC(=O)NC5=O)cc4)n(C)c3c2)c1.

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

The InChIKey is QACHDUSHVBIKHN-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-20(2)18-34(4)22-7-6-8-24(15-22)39-25-13-14-26-27(16-25)35(5)28(32-26)19-38-23-11-9-21(10-12-23)17-31(3)29(36)33-30(37)40-31/h6-16,20H,17-19H2,1-5H3,(H,33,36,37)/t31-/m1/s1.

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

(5R)-5-methyl-5-[[4-[[1-methyl-6-[3-[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 (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 158352824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).