2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide

C26H31N7O3S — CID 121038445

About 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide

2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide (PubChem CID 121038445) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide
• PubChem CID: 121038445
• Molecular Formula: C26H31N7O3S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.22
• IUPAC Name: 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide
• SMILES: CCOc1ccc(-c2cn3c(CC(=O)NCCOc4cc(N5CCN(C)CC5)ncn4)csc3n2)cc1
• InChI: InChI=1S/C26H31N7O3S/c1-3-35-21-6-4-19(5-7-21)22-16-33-20(17-37-26(33)30-22)14-24(34)27-8-13-36-25-15-23(28-18-29-25)32-11-9-31(2)10-12-32/h4-7,15-18H,3,8-14H2,1-2H3,(H,27,34)
• InChIKey: RRYLVNFRJNOIRW-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 97.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide?

The IUPAC name of 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide (CID 121038445) is 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide.

What is the SMILES notation for 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide?

The canonical SMILES for 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide is CCOc1ccc(-c2cn3c(CC(=O)NCCOc4cc(N5CCN(C)CC5)ncn4)csc3n2)cc1.

What is the InChIKey of 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide?

The InChIKey is RRYLVNFRJNOIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-3-35-21-6-4-19(5-7-21)22-16-33-20(17-37-26(33)30-22)14-24(34)27-8-13-36-25-15-23(28-18-29-25)32-11-9-31(2)10-12-32/h4-7,15-18H,3,8-14H2,1-2H3,(H,27,34).

What are the key properties of 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide?

2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide has a molecular weight of 521.65 g/mol, XLogP of 2.74, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide is sourced from PubChem (CID 121038445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).