2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C21H20N6O2S — CID 24952336

IUPAC2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C21H20N6O2S/c28-19(24-16-11-23-6-5-18(16)26-9-7-22-8-10-26)17-13-30-21(25-17)27-12-14-3-1-2-4-15(14)20(27)29/h1-6,11,13,22H,7-10,12H2,(H,24,28)
InChIKeyAGTFRKAFDLLYOF-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.36
Rot. Bonds4

About 2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 24952336) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID24952336
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C21H20N6O2S/c28-19(24-16-11-23-6-5-18(16)26-9-7-22-8-10-26)17-13-30-21(25-17)27-12-14-3-1-2-4-15(14)20(27)29/h1-6,11,13,22H,7-10,12H2,(H,24,28)
InChIKeyAGTFRKAFDLLYOF-UHFFFAOYSA-N
XLogP2.36
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 24952336) is 2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2=O)n1.
What is the InChIKey of 2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is AGTFRKAFDLLYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c28-19(24-16-11-23-6-5-18(16)26-9-7-22-8-10-26)17-13-30-21(25-17)27-12-14-3-1-2-4-15(14)20(27)29/h1-6,11,13,22H,7-10,12H2,(H,24,28).
What are the key properties of 2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 420.50 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24952336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).