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

C26H27N7O4S — CID 15958824

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

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-propylsulfanyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958824) has the molecular formula C26H27N7O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-propylsulfanyl-1,2,4-triazol-1-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-(3-propylsulfanyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 15958824
• Molecular Formula: C26H27N7O4S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.18
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-propylsulfanyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: CCCSc1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
• InChI: InChI=1S/C26H27N7O4S/c1-3-13-38-26-29-16-33(30-26)23-21-20(19(37-2)15-28-23)18(14-27-21)22(34)25(36)32-11-9-31(10-12-32)24(35)17-7-5-4-6-8-17/h4-8,14-16,27H,3,9-13H2,1-2H3
• InChIKey: NCBLWJSJBSVTLX-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 126.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	2.82
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-(3-propylsulfanyl-1,2,4-triazol-1-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-(3-propylsulfanyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958824) is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-propylsulfanyl-1,2,4-triazol-1-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-(3-propylsulfanyl-1,2,4-triazol-1-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-(3-propylsulfanyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CCCSc1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.

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

The InChIKey is NCBLWJSJBSVTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4S/c1-3-13-38-26-29-16-33(30-26)23-21-20(19(37-2)15-28-23)18(14-27-21)22(34)25(36)32-11-9-31(10-12-32)24(35)17-7-5-4-6-8-17/h4-8,14-16,27H,3,9-13H2,1-2H3.

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

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-propylsulfanyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 533.61 g/mol, XLogP of 2.82, 8 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-(3-propylsulfanyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).