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

C26H25N5O4S — CID 5280192

About 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyl-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-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5280192) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyl-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-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 5280192
• Molecular Formula: C26H25N5O4S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.16
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: CCc1ncc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)s1
• InChI: InChI=1S/C26H25N5O4S/c1-3-20-27-15-19(36-20)22-23-21(18(35-2)14-29-22)17(13-28-23)24(32)26(34)31-11-9-30(10-12-31)25(33)16-7-5-4-6-8-16/h4-8,13-15,28H,3,9-12H2,1-2H3
• InChIKey: UARGDGCJZKWEOC-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethyl-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-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5280192) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyl-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-ethyl-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-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CCc1ncc(-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-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is UARGDGCJZKWEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-3-20-27-15-19(36-20)22-23-21(18(35-2)14-29-22)17(13-28-23)24(32)26(34)31-11-9-30(10-12-31)25(33)16-7-5-4-6-8-16/h4-8,13-15,28H,3,9-12H2,1-2H3.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyl-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-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 503.58 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5280192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).