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

C38H38N8O4S — CID 67005778

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

N-[3-[5-[2-[3-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (PubChem CID 67005778) has the molecular formula C38H38N8O4S and a molecular weight of 702.84 g/mol. Its IUPAC name is N-[3-[5-[2-[3-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-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-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
• PubChem CID: 67005778
• Molecular Formula: C38H38N8O4S
• Molecular Weight: 702.84 g/mol
• Exact Mass: 702.27
• IUPAC Name: N-[3-[5-[2-[3-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)N4CCN(CCOCCO)CC4)c3)n2)c1
• InChI: InChI=1S/C38H38N8O4S/c47-20-22-50-21-18-44-14-16-45(17-15-44)36(49)29-9-5-11-31(26-29)41-37-39-13-12-32(42-37)35-34(43-38-46(35)19-23-51-38)28-8-4-10-30(25-28)40-33(48)24-27-6-2-1-3-7-27/h1-13,19,23,25-26,47H,14-18,20-22,24H2,(H,40,48)(H,39,41,42)
• InChIKey: SGCJSNOSCHQILR-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 137.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.84
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[3-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-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-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (CID 67005778) is N-[3-[5-[2-[3-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-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-[2-(2-hydroxyethoxy)ethyl]piperazine-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-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)N4CCN(CCOCCO)CC4)c3)n2)c1.

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

The InChIKey is SGCJSNOSCHQILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N8O4S/c47-20-22-50-21-18-44-14-16-45(17-15-44)36(49)29-9-5-11-31(26-29)41-37-39-13-12-32(42-37)35-34(43-38-46(35)19-23-51-38)28-8-4-10-30(25-28)40-33(48)24-27-6-2-1-3-7-27/h1-13,19,23,25-26,47H,14-18,20-22,24H2,(H,40,48)(H,39,41,42).

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

N-[3-[5-[2-[3-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide has a molecular weight of 702.84 g/mol, XLogP of 5.21, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[3-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 67005778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).