5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]benzonitrile

C33H38N4O3S — CID 130211664

About 5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]benzonitrile

5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]benzonitrile (PubChem CID 130211664) has the molecular formula C33H38N4O3S and a molecular weight of 570.76 g/mol. Its IUPAC name is 5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]benzonitrile
• PubChem CID: 130211664
• Molecular Formula: C33H38N4O3S
• Molecular Weight: 570.76 g/mol
• Exact Mass: 570.27
• IUPAC Name: 5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]benzonitrile
• SMILES: Cc1ccc(OCc2ccc(CN3CC(C)OC(C)C3)cc2C#N)c(-c2csc(N3CC4CCC(C3)C4C=O)n2)c1
• InChI: InChI=1S/C33H38N4O3S/c1-21-4-9-32(29(10-21)31-20-41-33(35-31)37-16-25-7-8-26(17-37)30(25)18-38)39-19-27-6-5-24(11-28(27)12-34)15-36-13-22(2)40-23(3)14-36/h4-6,9-11,18,20,22-23,25-26,30H,7-8,13-17,19H2,1-3H3
• InChIKey: USXHTPOVIUYHQX-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 78.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.76
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]benzonitrile?

The IUPAC name of 5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]benzonitrile (CID 130211664) is 5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]benzonitrile.

What is the SMILES notation for 5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]benzonitrile?

The canonical SMILES for 5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]benzonitrile is Cc1ccc(OCc2ccc(CN3CC(C)OC(C)C3)cc2C#N)c(-c2csc(N3CC4CCC(C3)C4C=O)n2)c1.

What is the InChIKey of 5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]benzonitrile?

The InChIKey is USXHTPOVIUYHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3S/c1-21-4-9-32(29(10-21)31-20-41-33(35-31)37-16-25-7-8-26(17-37)30(25)18-38)39-19-27-6-5-24(11-28(27)12-34)15-36-13-22(2)40-23(3)14-36/h4-6,9-11,18,20,22-23,25-26,30H,7-8,13-17,19H2,1-3H3.

What are the key properties of 5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]benzonitrile?

5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]benzonitrile has a molecular weight of 570.76 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 130211664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).