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

C26H26N8OS — CID 71678461

About 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-cyclopropyl-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-cyclopropyl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 71678461) has the molecular formula C26H26N8OS and a molecular weight of 498.62 g/mol. Its IUPAC name is 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-cyclopropyl-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-cyclopropyl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• PubChem CID: 71678461
• Molecular Formula: C26H26N8OS
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.20
• IUPAC Name: 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-cyclopropyl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• SMILES: C[C@@H]1CN(c2sc(C3CC3)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
• InChI: InChI=1S/C26H26N8OS/c1-16-13-32(11-12-34(16)21(35)14-33-15-28-20-7-4-10-27-24(20)33)26-22(31-25(36-26)17-8-9-17)23-29-18-5-2-3-6-19(18)30-23/h2-7,10,15-17H,8-9,11-14H2,1H3,(H,29,30)/t16-/m1/s1
• InChIKey: NYCIVVXGRDGDMY-MRXNPFEDSA-N
• XLogP: 4.05
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	4.05
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-cyclopropyl-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-cyclopropyl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 71678461) is 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is C[C@@H]1CN(c2sc(C3CC3)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21.

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

The InChIKey is NYCIVVXGRDGDMY-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26N8OS/c1-16-13-32(11-12-34(16)21(35)14-33-15-28-20-7-4-10-27-24(20)33)26-22(31-25(36-26)17-8-9-17)23-29-18-5-2-3-6-19(18)30-23/h2-7,10,15-17H,8-9,11-14H2,1H3,(H,29,30)/t16-/m1/s1.

What are the key properties of 1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-cyclopropyl-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-cyclopropyl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 498.62 g/mol, XLogP of 4.05, 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-cyclopropyl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 71678461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).