1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C23H22N6O3S — CID 70899410

IUPAC1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccn2)CCN1C(=O)C(=O)C1CNc2c1ccnc2-c1cncs1
InChIInChI=1S/C23H22N6O3S/c1-14-12-28(22(31)17-4-2-3-6-25-17)8-9-29(14)23(32)21(30)16-10-27-19-15(16)5-7-26-20(19)18-11-24-13-33-18/h2-7,11,13-14,16,27H,8-10,12H2,1H3
InChIKeyOGGXGJQNTGOZFX-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.05
Rot. Bonds4

About 1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 70899410) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID70899410
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccn2)CCN1C(=O)C(=O)C1CNc2c1ccnc2-c1cncs1
InChIInChI=1S/C23H22N6O3S/c1-14-12-28(22(31)17-4-2-3-6-25-17)8-9-29(14)23(32)21(30)16-10-27-19-15(16)5-7-26-20(19)18-11-24-13-33-18/h2-7,11,13-14,16,27H,8-10,12H2,1H3
InChIKeyOGGXGJQNTGOZFX-UHFFFAOYSA-N
XLogP2.05
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 70899410) is 1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CC1CN(C(=O)c2ccccn2)CCN1C(=O)C(=O)C1CNc2c1ccnc2-c1cncs1.
What is the InChIKey of 1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is OGGXGJQNTGOZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-14-12-28(22(31)17-4-2-3-6-25-17)8-9-29(14)23(32)21(30)16-10-27-19-15(16)5-7-26-20(19)18-11-24-13-33-18/h2-7,11,13-14,16,27H,8-10,12H2,1H3.
What are the key properties of 1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 462.54 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 70899410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).