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

C31H34N6O3S — CID 130214912

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-[(4-methyl-3-oxopiperazin-1-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-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile (PubChem CID 130214912) has the molecular formula C31H34N6O3S and a molecular weight of 570.72 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-[(4-methyl-3-oxopiperazin-1-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-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
• PubChem CID: 130214912
• Molecular Formula: C31H34N6O3S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.24
• 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-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
• SMILES: Cc1ccc(OCc2ccc(CN3CCN(C)C(=O)C3)cc2C#N)c(-c2csc(N3CC4CCN(C3)[C@H]4C=O)n2)c1
• InChI: InChI=1S/C31H34N6O3S/c1-21-3-6-29(26(11-21)27-19-41-31(33-27)37-15-23-7-8-36(20-37)28(23)17-38)40-18-24-5-4-22(12-25(24)13-32)14-35-10-9-34(2)30(39)16-35/h3-6,11-12,17,19,23,28H,7-10,14-16,18,20H2,1-2H3/t23?,28-/m0/s1
• InChIKey: YHEWWWVMTWRLMV-WOKNPCPGSA-N
• XLogP: 3.51
• TPSA: 93.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	3.51
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-[(4-methyl-3-oxopiperazin-1-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-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile (CID 130214912) 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-[(4-methyl-3-oxopiperazin-1-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-[(4-methyl-3-oxopiperazin-1-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-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile is Cc1ccc(OCc2ccc(CN3CCN(C)C(=O)C3)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-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile?

The InChIKey is YHEWWWVMTWRLMV-WOKNPCPGSA-N. The full InChI is InChI=1S/C31H34N6O3S/c1-21-3-6-29(26(11-21)27-19-41-31(33-27)37-15-23-7-8-36(20-37)28(23)17-38)40-18-24-5-4-22(12-25(24)13-32)14-35-10-9-34(2)30(39)16-35/h3-6,11-12,17,19,23,28H,7-10,14-16,18,20H2,1-2H3/t23?,28-/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-[(4-methyl-3-oxopiperazin-1-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-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile has a molecular weight of 570.72 g/mol, XLogP of 3.51, 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-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 130214912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).