4-[[2-[2-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-N-(2-cyanoethyl)-N-ethyl-3-methylbenzamide

C31H36N4O2S — CID 130215440

About 4-[[2-[2-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-N-(2-cyanoethyl)-N-ethyl-3-methylbenzamide

4-[[2-[2-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-N-(2-cyanoethyl)-N-ethyl-3-methylbenzamide (PubChem CID 130215440) has the molecular formula C31H36N4O2S and a molecular weight of 528.72 g/mol. Its IUPAC name is 4-[[2-[2-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-N-(2-cyanoethyl)-N-ethyl-3-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-[2-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-N-(2-cyanoethyl)-N-ethyl-3-methylbenzamide
• PubChem CID: 130215440
• Molecular Formula: C31H36N4O2S
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.26
• IUPAC Name: 4-[[2-[2-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-N-(2-cyanoethyl)-N-ethyl-3-methylbenzamide
• SMILES: CCN(CCC#N)C(=O)c1ccc(COc2ccc(C)cc2-c2csc(N3C[C@@H]4CC[C@@H](C4)C3)n2)c(C)c1
• InChI: InChI=1S/C31H36N4O2S/c1-4-34(13-5-12-32)30(36)25-9-10-26(22(3)15-25)19-37-29-11-6-21(2)14-27(29)28-20-38-31(33-28)35-17-23-7-8-24(16-23)18-35/h6,9-11,14-15,20,23-24H,4-5,7-8,13,16-19H2,1-3H3/t23-,24+
• InChIKey: NTHNPZPAXAZABF-PSWAGMNNSA-N
• XLogP: 6.62
• TPSA: 69.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-N-(2-cyanoethyl)-N-ethyl-3-methylbenzamide?

The IUPAC name of 4-[[2-[2-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-N-(2-cyanoethyl)-N-ethyl-3-methylbenzamide (CID 130215440) is 4-[[2-[2-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-N-(2-cyanoethyl)-N-ethyl-3-methylbenzamide.

What is the SMILES notation for 4-[[2-[2-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-N-(2-cyanoethyl)-N-ethyl-3-methylbenzamide?

The canonical SMILES for 4-[[2-[2-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-N-(2-cyanoethyl)-N-ethyl-3-methylbenzamide is CCN(CCC#N)C(=O)c1ccc(COc2ccc(C)cc2-c2csc(N3C[C@@H]4CC[C@@H](C4)C3)n2)c(C)c1.

What is the InChIKey of 4-[[2-[2-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-N-(2-cyanoethyl)-N-ethyl-3-methylbenzamide?

The InChIKey is NTHNPZPAXAZABF-PSWAGMNNSA-N. The full InChI is InChI=1S/C31H36N4O2S/c1-4-34(13-5-12-32)30(36)25-9-10-26(22(3)15-25)19-37-29-11-6-21(2)14-27(29)28-20-38-31(33-28)35-17-23-7-8-24(16-23)18-35/h6,9-11,14-15,20,23-24H,4-5,7-8,13,16-19H2,1-3H3/t23-,24+.

What are the key properties of 4-[[2-[2-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-N-(2-cyanoethyl)-N-ethyl-3-methylbenzamide?

4-[[2-[2-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-N-(2-cyanoethyl)-N-ethyl-3-methylbenzamide has a molecular weight of 528.72 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-N-(2-cyanoethyl)-N-ethyl-3-methylbenzamide is sourced from PubChem (CID 130215440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).