1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

C25H23N5O3S — CID 71517875

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 71517875) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 71517875
• Molecular Formula: C25H23N5O3S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.15
• IUPAC Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
• SMILES: Cc1cnc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)s1
• InChI: InChI=1S/C25H23N5O3S/c1-15-14-29(10-11-30(15)24(32)17-6-4-3-5-7-17)25(33)22(31)19-13-27-20-18(8-9-26-21(19)20)23-28-12-16(2)34-23/h3-9,12-13,15,27H,10-11,14H2,1-2H3/t15-/m1/s1
• InChIKey: SKEUCBFUUUZKSB-OAHLLOKOSA-N
• XLogP: 3.55
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 71517875) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is Cc1cnc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)s1.

What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is SKEUCBFUUUZKSB-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-15-14-29(10-11-30(15)24(32)17-6-4-3-5-7-17)25(33)22(31)19-13-27-20-18(8-9-26-21(19)20)23-28-12-16(2)34-23/h3-9,12-13,15,27H,10-11,14H2,1-2H3/t15-/m1/s1.

What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 473.56 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 71517875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).