2-[[2-[2-[(8R)-8-formyl-1,3-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[(3-methylmorpholin-4-yl)methyl]benzonitrile

C31H35N5O3S — CID 130215303

About 2-[[2-[2-[(8R)-8-formyl-1,3-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[(3-methylmorpholin-4-yl)methyl]benzonitrile

2-[[2-[2-[(8R)-8-formyl-1,3-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[(3-methylmorpholin-4-yl)methyl]benzonitrile (PubChem CID 130215303) has the molecular formula C31H35N5O3S and a molecular weight of 557.72 g/mol. Its IUPAC name is 2-[[2-[2-[(8R)-8-formyl-1,3-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[(3-methylmorpholin-4-yl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-[2-[(8R)-8-formyl-1,3-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[(3-methylmorpholin-4-yl)methyl]benzonitrile
• PubChem CID: 130215303
• Molecular Formula: C31H35N5O3S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.25
• IUPAC Name: 2-[[2-[2-[(8R)-8-formyl-1,3-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[(3-methylmorpholin-4-yl)methyl]benzonitrile
• SMILES: Cc1ccc(OCc2ccc(CN3CCOCC3C)cc2C#N)c(-c2csc(N3CC4CCN(C3)[C@H]4C=O)n2)c1
• InChI: InChI=1S/C31H35N5O3S/c1-21-3-6-30(39-18-25-5-4-23(12-26(25)13-32)14-34-9-10-38-17-22(34)2)27(11-21)28-19-40-31(33-28)36-15-24-7-8-35(20-36)29(24)16-37/h3-6,11-12,16,19,22,24,29H,7-10,14-15,17-18,20H2,1-2H3/t22?,24?,29-/m0/s1
• InChIKey: SOPVFXZAVNUHJB-MFZPEFSESA-N
• XLogP: 4.46
• TPSA: 81.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[2-[(8R)-8-formyl-1,3-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[(3-methylmorpholin-4-yl)methyl]benzonitrile (CID 130215303) is 2-[[2-[2-[(8R)-8-formyl-1,3-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[(3-methylmorpholin-4-yl)methyl]benzonitrile.

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

The canonical SMILES for 2-[[2-[2-[(8R)-8-formyl-1,3-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[(3-methylmorpholin-4-yl)methyl]benzonitrile is Cc1ccc(OCc2ccc(CN3CCOCC3C)cc2C#N)c(-c2csc(N3CC4CCN(C3)[C@H]4C=O)n2)c1.

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

The InChIKey is SOPVFXZAVNUHJB-MFZPEFSESA-N. The full InChI is InChI=1S/C31H35N5O3S/c1-21-3-6-30(39-18-25-5-4-23(12-26(25)13-32)14-34-9-10-38-17-22(34)2)27(11-21)28-19-40-31(33-28)36-15-24-7-8-35(20-36)29(24)16-37/h3-6,11-12,16,19,22,24,29H,7-10,14-15,17-18,20H2,1-2H3/t22?,24?,29-/m0/s1.

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

2-[[2-[2-[(8R)-8-formyl-1,3-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[(3-methylmorpholin-4-yl)methyl]benzonitrile has a molecular weight of 557.72 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(8R)-8-formyl-1,3-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[(3-methylmorpholin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 130215303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).