N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

C36H34N8O2S — CID 67006152

About N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (PubChem CID 67006152) has the molecular formula C36H34N8O2S and a molecular weight of 642.79 g/mol. Its IUPAC name is N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
• PubChem CID: 67006152
• Molecular Formula: C36H34N8O2S
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.25
• IUPAC Name: N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
• SMILES: CCN1CCN(C(=O)c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)c2)CC1
• InChI: InChI=1S/C36H34N8O2S/c1-2-42-16-18-43(19-17-42)34(46)27-11-7-13-29(24-27)39-35-37-15-14-30(40-35)33-32(41-36-44(33)20-21-47-36)26-10-6-12-28(23-26)38-31(45)22-25-8-4-3-5-9-25/h3-15,20-21,23-24H,2,16-19,22H2,1H3,(H,38,45)(H,37,39,40)
• InChIKey: WNHUSAREILZYPJ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 107.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?

The IUPAC name of N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (CID 67006152) is N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.

What is the SMILES notation for N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?

The canonical SMILES for N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is CCN1CCN(C(=O)c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)c2)CC1.

What is the InChIKey of N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?

The InChIKey is WNHUSAREILZYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O2S/c1-2-42-16-18-43(19-17-42)34(46)27-11-7-13-29(24-27)39-35-37-15-14-30(40-35)33-32(41-36-44(33)20-21-47-36)26-10-6-12-28(23-26)38-31(45)22-25-8-4-3-5-9-25/h3-15,20-21,23-24H,2,16-19,22H2,1H3,(H,38,45)(H,37,39,40).

What are the key properties of N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?

N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide has a molecular weight of 642.79 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 67006152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).