1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

C23H21N5O3S — CID 70899449

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

1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 70899449) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 70899449
• Molecular Formula: C23H21N5O3S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.14
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C1CNc2c(-c3nccs3)ccnc21
• InChI: InChI=1S/C23H21N5O3S/c29-20(17-14-26-18-16(6-7-24-19(17)18)21-25-8-13-32-21)23(31)28-11-9-27(10-12-28)22(30)15-4-2-1-3-5-15/h1-8,13,17,26H,9-12,14H2
• InChIKey: DMNLXINJGOGXLX-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	2.27
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-(1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 70899449) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

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

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C1CNc2c(-c3nccs3)ccnc21.

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

The InChIKey is DMNLXINJGOGXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c29-20(17-14-26-18-16(6-7-24-19(17)18)21-25-8-13-32-21)23(31)28-11-9-27(10-12-28)22(30)15-4-2-1-3-5-15/h1-8,13,17,26H,9-12,14H2.

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

1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 447.52 g/mol, XLogP of 2.27, 4 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-(1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 70899449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).