3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide

C37H36N8O2S — CID 67006127

About 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide

3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 67006127) has the molecular formula C37H36N8O2S and a molecular weight of 656.82 g/mol. Its IUPAC name is 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide
• PubChem CID: 67006127
• Molecular Formula: C37H36N8O2S
• Molecular Weight: 656.82 g/mol
• Exact Mass: 656.27
• IUPAC Name: 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide
• SMILES: O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)NCCN4CCCCC4)c3)n2)c1
• InChI: InChI=1S/C37H36N8O2S/c46-32(23-26-9-3-1-4-10-26)40-29-13-7-11-27(24-29)33-34(45-21-22-48-37(45)43-33)31-15-16-39-36(42-31)41-30-14-8-12-28(25-30)35(47)38-17-20-44-18-5-2-6-19-44/h1,3-4,7-16,21-22,24-25H,2,5-6,17-20,23H2,(H,38,47)(H,40,46)(H,39,41,42)
• InChIKey: KCTLCRQEMFKQKF-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 116.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.82
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide?

The IUPAC name of 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide (CID 67006127) is 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide.

What is the SMILES notation for 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide?

The canonical SMILES for 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide is O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)NCCN4CCCCC4)c3)n2)c1.

What is the InChIKey of 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide?

The InChIKey is KCTLCRQEMFKQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N8O2S/c46-32(23-26-9-3-1-4-10-26)40-29-13-7-11-27(24-29)33-34(45-21-22-48-37(45)43-33)31-15-16-39-36(42-31)41-30-14-8-12-28(25-30)35(47)38-17-20-44-18-5-2-6-19-44/h1,3-4,7-16,21-22,24-25H,2,5-6,17-20,23H2,(H,38,47)(H,40,46)(H,39,41,42).

What are the key properties of 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide?

3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 656.82 g/mol, XLogP of 6.66, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 67006127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).