1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone

C28H31N7OS — CID 71679471

About 1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone

1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone (PubChem CID 71679471) has the molecular formula C28H31N7OS and a molecular weight of 513.67 g/mol. Its IUPAC name is 1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
• PubChem CID: 71679471
• Molecular Formula: C28H31N7OS
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.23
• IUPAC Name: 1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
• SMILES: C[C@@H]1CN(c2scnc2-c2nc3ccc(C(C)(C)C)cc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21
• InChI: InChI=1S/C28H31N7OS/c1-18-15-34(12-13-35(18)23(36)16-33-11-9-19-6-5-10-29-26(19)33)27-24(30-17-37-27)25-31-21-8-7-20(28(2,3)4)14-22(21)32-25/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H,31,32)/t18-/m1/s1
• InChIKey: QJQBZNUWXZTKCS-GOSISDBHSA-N
• XLogP: 5.07
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

The IUPAC name of 1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone (CID 71679471) is 1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone.

What is the SMILES notation for 1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

The canonical SMILES for 1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone is C[C@@H]1CN(c2scnc2-c2nc3ccc(C(C)(C)C)cc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21.

What is the InChIKey of 1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

The InChIKey is QJQBZNUWXZTKCS-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31N7OS/c1-18-15-34(12-13-35(18)23(36)16-33-11-9-19-6-5-10-29-26(19)33)27-24(30-17-37-27)25-31-21-8-7-20(28(2,3)4)14-22(21)32-25/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H,31,32)/t18-/m1/s1.

What are the key properties of 1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone has a molecular weight of 513.67 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone is sourced from PubChem (CID 71679471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).