2-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C24H27N7O3S — CID 24952339

IUPAC2-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCNCCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2
InChIInChI=1S/C24H27N7O3S/c1-25-8-11-34-17-3-2-16-14-31(23(33)18(16)12-17)24-29-20(15-35-24)22(32)28-19-13-27-5-4-21(19)30-9-6-26-7-10-30/h2-5,12-13,15,25-26H,6-11,14H2,1H3,(H,28,32)
InChIKeyHIQXQHZLQSOAOD-UHFFFAOYSA-N
MW493.59 g/mol
LogP1.96
Rot. Bonds8

About 2-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 24952339) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID24952339
Molecular FormulaC24H27N7O3S
Molecular Weight493.59 g/mol
Exact Mass493.19
IUPAC Name2-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCNCCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2
InChIInChI=1S/C24H27N7O3S/c1-25-8-11-34-17-3-2-16-14-31(23(33)18(16)12-17)24-29-20(15-35-24)22(32)28-19-13-27-5-4-21(19)30-9-6-26-7-10-30/h2-5,12-13,15,25-26H,6-11,14H2,1H3,(H,28,32)
InChIKeyHIQXQHZLQSOAOD-UHFFFAOYSA-N
XLogP1.96
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 24952339) is 2-[5-[2-(methylamino)ethoxy]-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-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is CNCCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2.
What is the InChIKey of 2-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is HIQXQHZLQSOAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3S/c1-25-8-11-34-17-3-2-16-14-31(23(33)18(16)12-17)24-29-20(15-35-24)22(32)28-19-13-27-5-4-21(19)30-9-6-26-7-10-30/h2-5,12-13,15,25-26H,6-11,14H2,1H3,(H,28,32).
What are the key properties of 2-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24952339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).