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

C27H22N6O4S2 — CID 5280196

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

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5280196) has the molecular formula C27H22N6O4S2 and a molecular weight of 558.65 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 5280196
• Molecular Formula: C27H22N6O4S2
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.11
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cnc(-c2cnc(-c3nccs3)s2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C27H22N6O4S2/c1-37-18-14-30-21(19-15-31-25(39-19)24-28-7-12-38-24)22-20(18)17(13-29-22)23(34)27(36)33-10-8-32(9-11-33)26(35)16-5-3-2-4-6-16/h2-7,12-15,29H,8-11H2,1H3
• InChIKey: OOPXNFRDBOSLNU-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5280196) is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

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

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-c2cnc(-c3nccs3)s2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.

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

The InChIKey is OOPXNFRDBOSLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4S2/c1-37-18-14-30-21(19-15-31-25(39-19)24-28-7-12-38-24)22-20(18)17(13-29-22)23(34)27(36)33-10-8-32(9-11-33)26(35)16-5-3-2-4-6-16/h2-7,12-15,29H,8-11H2,1H3.

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

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 558.65 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5280196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).