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

C26H30N6O5S — CID 59332053

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

2-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332053) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 59332053
• Molecular Formula: C26H30N6O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.20
• IUPAC Name: 2-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• SMILES: COCCOCCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2
• InChI: InChI=1S/C26H30N6O5S/c1-35-10-11-36-12-13-37-19-3-2-18-16-32(25(34)20(18)14-19)26-30-22(17-38-26)24(33)29-21-15-28-5-4-23(21)31-8-6-27-7-9-31/h2-5,14-15,17,27H,6-13,16H2,1H3,(H,29,33)
• InChIKey: DPJZINHHPQPNFJ-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-methoxyethoxy)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-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332053) is 2-[5-[2-(2-methoxyethoxy)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-(2-methoxyethoxy)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-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is COCCOCCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2.

What is the InChIKey of 2-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The InChIKey is DPJZINHHPQPNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-35-10-11-36-12-13-37-19-3-2-18-16-32(25(34)20(18)14-19)26-30-22(17-38-26)24(33)29-21-15-28-5-4-23(21)31-8-6-27-7-9-31/h2-5,14-15,17,27H,6-13,16H2,1H3,(H,29,33).

What are the key properties of 2-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

2-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).