2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-phenyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone

C29H26N8OS — CID 71679798

About 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-phenyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone

2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-phenyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone (PubChem CID 71679798) has the molecular formula C29H26N8OS and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-phenyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-phenyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
• PubChem CID: 71679798
• Molecular Formula: C29H26N8OS
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-phenyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(c2scnc2-c2nc3ccc(-c4ccccc4)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
• InChI: InChI=1S/C29H26N8OS/c1-19-15-35(12-13-37(19)25(38)16-36-17-31-23-8-5-11-30-28(23)36)29-26(32-18-39-29)27-33-22-10-9-21(14-24(22)34-27)20-6-3-2-4-7-20/h2-11,14,17-19H,12-13,15-16H2,1H3,(H,33,34)/t19-/m1/s1
• InChIKey: NSNKTVMNOZLWAV-LJQANCHMSA-N
• XLogP: 4.84
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-phenyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-phenyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone (CID 71679798) is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-phenyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-phenyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-phenyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone is C[C@@H]1CN(c2scnc2-c2nc3ccc(-c4ccccc4)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21.

What is the InChIKey of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-phenyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?

The InChIKey is NSNKTVMNOZLWAV-LJQANCHMSA-N. The full InChI is InChI=1S/C29H26N8OS/c1-19-15-35(12-13-37(19)25(38)16-36-17-31-23-8-5-11-30-28(23)36)29-26(32-18-39-29)27-33-22-10-9-21(14-24(22)34-27)20-6-3-2-4-7-20/h2-11,14,17-19H,12-13,15-16H2,1H3,(H,33,34)/t19-/m1/s1.

What are the key properties of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-phenyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?

2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-phenyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone has a molecular weight of 534.65 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-phenyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71679798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).