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

C25H22N6O4S — CID 10117928

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

3-[2-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide (PubChem CID 10117928) has the molecular formula C25H22N6O4S and a molecular weight of 502.56 g/mol. Its IUPAC name is 3-[2-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
• PubChem CID: 10117928
• Molecular Formula: C25H22N6O4S
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.14
• IUPAC Name: 3-[2-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
• SMILES: C[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)Nc3nccs3)ccnc12
• InChI: InChI=1S/C25H22N6O4S/c1-15-14-30(23(34)16-5-3-2-4-6-16)10-11-31(15)24(35)21(32)18-13-28-19-17(7-8-26-20(18)19)22(33)29-25-27-9-12-36-25/h2-9,12-13,15,28H,10-11,14H2,1H3,(H,27,29,33)/t15-/m0/s1
• InChIKey: GVEKBSHYXXHTKH-HNNXBMFYSA-N
• XLogP: 2.83
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	2.83
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-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?

The IUPAC name of 3-[2-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide (CID 10117928) is 3-[2-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide.

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

The canonical SMILES for 3-[2-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide is C[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)Nc3nccs3)ccnc12.

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

The InChIKey is GVEKBSHYXXHTKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22N6O4S/c1-15-14-30(23(34)16-5-3-2-4-6-16)10-11-31(15)24(35)21(32)18-13-28-19-17(7-8-26-20(18)19)22(33)29-25-27-9-12-36-25/h2-9,12-13,15,28H,10-11,14H2,1H3,(H,27,29,33)/t15-/m0/s1.

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

3-[2-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide has a molecular weight of 502.56 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide is sourced from PubChem (CID 10117928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).