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

C26H29ClN6O4S — CID 24952697

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

2-[5-[2-(chloromethyl)-3-hydroxy-2-methylpropoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 24952697) has the molecular formula C26H29ClN6O4S and a molecular weight of 557.08 g/mol. Its IUPAC name is 2-[5-[2-(chloromethyl)-3-hydroxy-2-methylpropoxy]-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-(chloromethyl)-3-hydroxy-2-methylpropoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 24952697
• Molecular Formula: C26H29ClN6O4S
• Molecular Weight: 557.08 g/mol
• Exact Mass: 556.17
• IUPAC Name: 2-[5-[2-(chloromethyl)-3-hydroxy-2-methylpropoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(CO)(CCl)COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2
• InChI: InChI=1S/C26H29ClN6O4S/c1-26(14-27,15-34)16-37-18-3-2-17-12-33(24(36)19(17)10-18)25-31-21(13-38-25)23(35)30-20-11-29-5-4-22(20)32-8-6-28-7-9-32/h2-5,10-11,13,28,34H,6-9,12,14-16H2,1H3,(H,30,35)
• InChIKey: QJOSFLVBEPEGDB-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.08
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(chloromethyl)-3-hydroxy-2-methylpropoxy]-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-(chloromethyl)-3-hydroxy-2-methylpropoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 24952697) is 2-[5-[2-(chloromethyl)-3-hydroxy-2-methylpropoxy]-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-(chloromethyl)-3-hydroxy-2-methylpropoxy]-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-(chloromethyl)-3-hydroxy-2-methylpropoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is CC(CO)(CCl)COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2.

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

The InChIKey is QJOSFLVBEPEGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O4S/c1-26(14-27,15-34)16-37-18-3-2-17-12-33(24(36)19(17)10-18)25-31-21(13-38-25)23(35)30-20-11-29-5-4-22(20)32-8-6-28-7-9-32/h2-5,10-11,13,28,34H,6-9,12,14-16H2,1H3,(H,30,35).

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

2-[5-[2-(chloromethyl)-3-hydroxy-2-methylpropoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 557.08 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(chloromethyl)-3-hydroxy-2-methylpropoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24952697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).