1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-propan-2-yl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C26H28N8OS — CID 71680139

About 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-propan-2-yl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-propan-2-yl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 71680139) has the molecular formula C26H28N8OS and a molecular weight of 500.63 g/mol. Its IUPAC name is 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-propan-2-yl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-propan-2-yl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• PubChem CID: 71680139
• Molecular Formula: C26H28N8OS
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.21
• IUPAC Name: 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-propan-2-yl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• SMILES: CC(C)c1nc(-c2nc3ccccc3[nH]2)c(N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)s1
• InChI: InChI=1S/C26H28N8OS/c1-16(2)25-31-22(23-29-18-7-4-5-8-19(18)30-23)26(36-25)32-11-12-34(17(3)13-32)21(35)14-33-15-28-20-9-6-10-27-24(20)33/h4-10,15-17H,11-14H2,1-3H3,(H,29,30)/t17-/m1/s1
• InChIKey: BEMATWPFDYPDGS-QGZVFWFLSA-N
• XLogP: 4.29
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-propan-2-yl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The IUPAC name of 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-propan-2-yl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 71680139) is 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-propan-2-yl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

What is the SMILES notation for 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-propan-2-yl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The canonical SMILES for 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-propan-2-yl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is CC(C)c1nc(-c2nc3ccccc3[nH]2)c(N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)s1.

What is the InChIKey of 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-propan-2-yl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The InChIKey is BEMATWPFDYPDGS-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28N8OS/c1-16(2)25-31-22(23-29-18-7-4-5-8-19(18)30-23)26(36-25)32-11-12-34(17(3)13-32)21(35)14-33-15-28-20-9-6-10-27-24(20)33/h4-10,15-17H,11-14H2,1-3H3,(H,29,30)/t17-/m1/s1.

What are the key properties of 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-propan-2-yl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-propan-2-yl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 500.63 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-propan-2-yl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 71680139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).