4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,3-thiazole-2-carboxamide

C26H24N6O5S — CID 164540699

About 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,3-thiazole-2-carboxamide

4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,3-thiazole-2-carboxamide (PubChem CID 164540699) has the molecular formula C26H24N6O5S and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,3-thiazole-2-carboxamide
• PubChem CID: 164540699
• Molecular Formula: C26H24N6O5S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.15
• IUPAC Name: 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,3-thiazole-2-carboxamide
• SMILES: CNC(=O)c1nc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cs1
• InChI: InChI=1S/C26H24N6O5S/c1-27-23(34)24-30-17(14-38-24)20-21-19(18(37-2)13-29-20)16(12-28-21)22(33)26(36)32-10-8-31(9-11-32)25(35)15-6-4-3-5-7-15/h3-7,12-14,28H,8-11H2,1-2H3,(H,27,34)
• InChIKey: MUISJUZMDVGLGD-UHFFFAOYSA-N
• XLogP: 2.22
• 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	2.22
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 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,3-thiazole-2-carboxamide?

The IUPAC name of 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,3-thiazole-2-carboxamide (CID 164540699) is 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,3-thiazole-2-carboxamide.

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

The canonical SMILES for 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,3-thiazole-2-carboxamide is CNC(=O)c1nc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cs1.

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

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

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

4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 532.58 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 164540699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).