1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C26H25N5O5S — CID 5280165

About 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5280165) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 5280165
• Molecular Formula: C26H25N5O5S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.16
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: CCOc1ncc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)s1
• InChI: InChI=1S/C26H25N5O5S/c1-3-36-26-29-15-19(37-26)21-22-20(18(35-2)14-28-21)17(13-27-22)23(32)25(34)31-11-9-30(10-12-31)24(33)16-7-5-4-6-8-16/h4-8,13-15,27H,3,9-12H2,1-2H3
• InChIKey: ZYDMMIYVDVOTSE-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 117.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5280165) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CCOc1ncc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)s1.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is ZYDMMIYVDVOTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S/c1-3-36-26-29-15-19(37-26)21-22-20(18(35-2)14-28-21)17(13-27-22)23(32)25(34)31-11-9-30(10-12-31)24(33)16-7-5-4-6-8-16/h4-8,13-15,27H,3,9-12H2,1-2H3.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 519.58 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5280165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).