3,5-ditert-butyl-4-hydroxy-N-[4-[3-methyl-2-[[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]methyl]benzimidazol-5-yl]oxyphenyl]benzamide

C40H46N4O4S — CID 139804277

About 3,5-ditert-butyl-4-hydroxy-N-[4-[3-methyl-2-[[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]methyl]benzimidazol-5-yl]oxyphenyl]benzamide

3,5-ditert-butyl-4-hydroxy-N-[4-[3-methyl-2-[[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]methyl]benzimidazol-5-yl]oxyphenyl]benzamide (PubChem CID 139804277) has the molecular formula C40H46N4O4S and a molecular weight of 678.90 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxy-N-[4-[3-methyl-2-[[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]methyl]benzimidazol-5-yl]oxyphenyl]benzamide.

Molecular Properties

• Compound Name: 3,5-ditert-butyl-4-hydroxy-N-[4-[3-methyl-2-[[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]methyl]benzimidazol-5-yl]oxyphenyl]benzamide
• PubChem CID: 139804277
• Molecular Formula: C40H46N4O4S
• Molecular Weight: 678.90 g/mol
• Exact Mass: 678.32
• IUPAC Name: 3,5-ditert-butyl-4-hydroxy-N-[4-[3-methyl-2-[[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]methyl]benzimidazol-5-yl]oxyphenyl]benzamide
• SMILES: Cn1c(COc2ccc(CC3CNCS3)cc2)nc2ccc(Oc3ccc(NC(=O)c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cc3)cc21
• InChI: InChI=1S/C40H46N4O4S/c1-39(2,3)32-19-26(20-33(37(32)45)40(4,5)6)38(46)42-27-10-14-29(15-11-27)48-30-16-17-34-35(21-30)44(7)36(43-34)23-47-28-12-8-25(9-13-28)18-31-22-41-24-49-31/h8-17,19-21,31,41,45H,18,22-24H2,1-7H3,(H,42,46)
• InChIKey: SHRLLYFUXWGTEG-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 97.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.90
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-[4-[3-methyl-2-[[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]methyl]benzimidazol-5-yl]oxyphenyl]benzamide?

The IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-[4-[3-methyl-2-[[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]methyl]benzimidazol-5-yl]oxyphenyl]benzamide (CID 139804277) is 3,5-ditert-butyl-4-hydroxy-N-[4-[3-methyl-2-[[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]methyl]benzimidazol-5-yl]oxyphenyl]benzamide.

What is the SMILES notation for 3,5-ditert-butyl-4-hydroxy-N-[4-[3-methyl-2-[[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]methyl]benzimidazol-5-yl]oxyphenyl]benzamide?

The canonical SMILES for 3,5-ditert-butyl-4-hydroxy-N-[4-[3-methyl-2-[[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]methyl]benzimidazol-5-yl]oxyphenyl]benzamide is Cn1c(COc2ccc(CC3CNCS3)cc2)nc2ccc(Oc3ccc(NC(=O)c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cc3)cc21.

What is the InChIKey of 3,5-ditert-butyl-4-hydroxy-N-[4-[3-methyl-2-[[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]methyl]benzimidazol-5-yl]oxyphenyl]benzamide?

The InChIKey is SHRLLYFUXWGTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O4S/c1-39(2,3)32-19-26(20-33(37(32)45)40(4,5)6)38(46)42-27-10-14-29(15-11-27)48-30-16-17-34-35(21-30)44(7)36(43-34)23-47-28-12-8-25(9-13-28)18-31-22-41-24-49-31/h8-17,19-21,31,41,45H,18,22-24H2,1-7H3,(H,42,46).

What are the key properties of 3,5-ditert-butyl-4-hydroxy-N-[4-[3-methyl-2-[[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]methyl]benzimidazol-5-yl]oxyphenyl]benzamide?

3,5-ditert-butyl-4-hydroxy-N-[4-[3-methyl-2-[[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]methyl]benzimidazol-5-yl]oxyphenyl]benzamide has a molecular weight of 678.90 g/mol, XLogP of 8.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-ditert-butyl-4-hydroxy-N-[4-[3-methyl-2-[[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]methyl]benzimidazol-5-yl]oxyphenyl]benzamide is sourced from PubChem (CID 139804277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).