3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide

C26H24N6O4S — CID 5280250

About 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide (PubChem CID 5280250) has the molecular formula C26H24N6O4S and a molecular weight of 516.58 g/mol. Its IUPAC name is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
• PubChem CID: 5280250
• Molecular Formula: C26H24N6O4S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.16
• IUPAC Name: 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
• SMILES: Cc1csc(NC(=O)c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)n1
• InChI: InChI=1S/C26H24N6O4S/c1-15-14-37-26(29-15)30-23(34)18-8-9-27-21-19(12-28-20(18)21)22(33)25(36)32-11-10-31(13-16(32)2)24(35)17-6-4-3-5-7-17/h3-9,12,14,16,28H,10-11,13H2,1-2H3,(H,29,30,34)/t16-/m1/s1
• InChIKey: PXKHKLIMBBEESP-MRXNPFEDSA-N
• XLogP: 3.14
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
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 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?

The IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide (CID 5280250) is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide.

What is the SMILES notation for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?

The canonical SMILES for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide is Cc1csc(NC(=O)c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)n1.

What is the InChIKey of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?

The InChIKey is PXKHKLIMBBEESP-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24N6O4S/c1-15-14-37-26(29-15)30-23(34)18-8-9-27-21-19(12-28-20(18)21)22(33)25(36)32-11-10-31(13-16(32)2)24(35)17-6-4-3-5-7-17/h3-9,12,14,16,28H,10-11,13H2,1-2H3,(H,29,30,34)/t16-/m1/s1.

What are the key properties of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide is sourced from PubChem (CID 5280250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).