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

C23H19N5O3S — CID 71517532

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-5-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cncs3)ccnc12
InChIInChI=1S/C23H19N5O3S/c29-21(17-12-26-19-16(6-7-25-20(17)19)18-13-24-14-32-18)23(31)28-10-8-27(9-11-28)22(30)15-4-2-1-3-5-15/h1-7,12-14,26H,8-11H2
InChIKeyOJNAPCCMYKIIEC-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.85
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-5-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 71517532) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-5-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-5-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID71517532
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-5-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cncs3)ccnc12
InChIInChI=1S/C23H19N5O3S/c29-21(17-12-26-19-16(6-7-25-20(17)19)18-13-24-14-32-18)23(31)28-10-8-27(9-11-28)22(30)15-4-2-1-3-5-15/h1-7,12-14,26H,8-11H2
InChIKeyOJNAPCCMYKIIEC-UHFFFAOYSA-N
XLogP2.85
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-5-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-5-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 71517532) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-5-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-(1,3-thiazol-5-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-5-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cncs3)ccnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-5-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is OJNAPCCMYKIIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c29-21(17-12-26-19-16(6-7-25-20(17)19)18-13-24-14-32-18)23(31)28-10-8-27(9-11-28)22(30)15-4-2-1-3-5-15/h1-7,12-14,26H,8-11H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-5-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-5-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 445.50 g/mol, XLogP of 2.85, 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-(1,3-thiazol-5-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 71517532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).