4-[[3-cyano-4-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]phenyl]methyl]morpholine-2-carbonitrile;methanol

C33H37N5O4S — CID 144532311

About 4-[[3-cyano-4-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]phenyl]methyl]morpholine-2-carbonitrile;methanol

4-[[3-cyano-4-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]phenyl]methyl]morpholine-2-carbonitrile;methanol (PubChem CID 144532311) has the molecular formula C33H37N5O4S and a molecular weight of 599.76 g/mol. Its IUPAC name is 4-[[3-cyano-4-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]phenyl]methyl]morpholine-2-carbonitrile;methanol.

Molecular Properties

• Compound Name: 4-[[3-cyano-4-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]phenyl]methyl]morpholine-2-carbonitrile;methanol
• PubChem CID: 144532311
• Molecular Formula: C33H37N5O4S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.26
• IUPAC Name: 4-[[3-cyano-4-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]phenyl]methyl]morpholine-2-carbonitrile;methanol
• SMILES: CO.Cc1ccc(OCc2ccc(CN3CCOC(C#N)C3)cc2C#N)c(-c2csc(N3CC4CCC(C3)C4C=O)n2)c1
• InChI: InChI=1S/C32H33N5O3S.CH4O/c1-21-2-7-31(28(10-21)30-20-41-32(35-30)37-15-23-5-6-24(16-37)29(23)18-38)40-19-25-4-3-22(11-26(25)12-33)14-36-8-9-39-27(13-34)17-36;1-2/h2-4,7,10-11,18,20,23-24,27,29H,5-6,8-9,14-17,19H2,1H3;2H,1H3
• InChIKey: JRQMYOXOVHYPRT-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 122.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-4-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]phenyl]methyl]morpholine-2-carbonitrile;methanol?

The IUPAC name of 4-[[3-cyano-4-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]phenyl]methyl]morpholine-2-carbonitrile;methanol (CID 144532311) is 4-[[3-cyano-4-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]phenyl]methyl]morpholine-2-carbonitrile;methanol.

What is the SMILES notation for 4-[[3-cyano-4-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]phenyl]methyl]morpholine-2-carbonitrile;methanol?

The canonical SMILES for 4-[[3-cyano-4-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]phenyl]methyl]morpholine-2-carbonitrile;methanol is CO.Cc1ccc(OCc2ccc(CN3CCOC(C#N)C3)cc2C#N)c(-c2csc(N3CC4CCC(C3)C4C=O)n2)c1.

What is the InChIKey of 4-[[3-cyano-4-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]phenyl]methyl]morpholine-2-carbonitrile;methanol?

The InChIKey is JRQMYOXOVHYPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3S.CH4O/c1-21-2-7-31(28(10-21)30-20-41-32(35-30)37-15-23-5-6-24(16-37)29(23)18-38)40-19-25-4-3-22(11-26(25)12-33)14-36-8-9-39-27(13-34)17-36;1-2/h2-4,7,10-11,18,20,23-24,27,29H,5-6,8-9,14-17,19H2,1H3;2H,1H3.

What are the key properties of 4-[[3-cyano-4-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]phenyl]methyl]morpholine-2-carbonitrile;methanol?

4-[[3-cyano-4-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]phenyl]methyl]morpholine-2-carbonitrile;methanol has a molecular weight of 599.76 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-cyano-4-[[2-[2-(8-formyl-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]phenyl]methyl]morpholine-2-carbonitrile;methanol is sourced from PubChem (CID 144532311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).