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

C26H24N6O5S — CID 5280187

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

N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 5280187) has the molecular formula C26H24N6O5S and a molecular weight of 532.58 g/mol. Its IUPAC name is N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 5280187
• Molecular Formula: C26H24N6O5S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.15
• IUPAC Name: N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-2-yl]acetamide
• SMILES: COc1cnc(-c2cnc(NC(C)=O)s2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C26H24N6O5S/c1-15(33)30-26-29-14-19(38-26)21-22-20(18(37-2)13-28-21)17(12-27-22)23(34)25(36)32-10-8-31(9-11-32)24(35)16-6-4-3-5-7-16/h3-7,12-14,27H,8-11H2,1-2H3,(H,29,30,33)
• InChIKey: HUPWULCECKXBMJ-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
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 N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-2-yl]acetamide (CID 5280187) is N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-2-yl]acetamide.

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

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

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

The InChIKey is HUPWULCECKXBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O5S/c1-15(33)30-26-29-14-19(38-26)21-22-20(18(37-2)13-28-21)17(12-27-22)23(34)25(36)32-10-8-31(9-11-32)24(35)16-6-4-3-5-7-16/h3-7,12-14,27H,8-11H2,1-2H3,(H,29,30,33).

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

N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 532.58 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 5280187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).