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

C24H21N5O3S — CID 71517533

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C24H21N5O3S/c1-15-14-33-22(27-15)17-7-8-25-20-18(13-26-19(17)20)21(30)24(32)29-11-9-28(10-12-29)23(31)16-5-3-2-4-6-16/h2-8,13-14,26H,9-12H2,1H3
InChIKeyVTWJJQHMFZDLSH-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.16
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 71517533) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID71517533
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C24H21N5O3S/c1-15-14-33-22(27-15)17-7-8-25-20-18(13-26-19(17)20)21(30)24(32)29-11-9-28(10-12-29)23(31)16-5-3-2-4-6-16/h2-8,13-14,26H,9-12H2,1H3
InChIKeyVTWJJQHMFZDLSH-UHFFFAOYSA-N
XLogP3.16
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 71517533) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-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-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is Cc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is VTWJJQHMFZDLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-15-14-33-22(27-15)17-7-8-25-20-18(13-26-19(17)20)21(30)24(32)29-11-9-28(10-12-29)23(31)16-5-3-2-4-6-16/h2-8,13-14,26H,9-12H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 459.53 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 71517533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).