methane;2-[6-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-oxo-6-(oxolan-2-ylmethoxy)-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C52H63N13O7S2 — CID 158615535

About methane;2-[6-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-oxo-6-(oxolan-2-ylmethoxy)-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

methane;2-[6-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-oxo-6-(oxolan-2-ylmethoxy)-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 158615535) has the molecular formula C52H63N13O7S2 and a molecular weight of 1046.29 g/mol. Its IUPAC name is methane;2-[6-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-oxo-6-(oxolan-2-ylmethoxy)-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: methane;2-[6-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-oxo-6-(oxolan-2-ylmethoxy)-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 158615535
• Molecular Formula: C52H63N13O7S2
• Molecular Weight: 1046.29 g/mol
• Exact Mass: 1045.44
• IUPAC Name: methane;2-[6-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-oxo-6-(oxolan-2-ylmethoxy)-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• SMILES: C.C.CNCCOc1ccc2c(c1)CN(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2=O.O=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3cc(OCC4CCCO4)ccc3C2=O)n1
• InChI: InChI=1S/C26H28N6O4S.C24H27N7O3S.2CH4/c33-24(29-21-13-28-6-5-23(21)31-9-7-27-8-10-31)22-16-37-26(30-22)32-14-17-12-18(3-4-20(17)25(32)34)36-15-19-2-1-11-35-19;1-25-8-11-34-17-2-3-18-16(12-17)14-31(23(18)33)24-29-20(15-35-24)22(32)28-19-13-27-5-4-21(19)30-9-6-26-7-10-30;;/h3-6,12-13,16,19,27H,1-2,7-11,14-15H2,(H,29,33);2-5,12-13,15,25-26H,6-11,14H2,1H3,(H,28,32);2*1H4
• InChIKey: HXINOKFPLVJAOQ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 220.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.29
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;2-[6-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-oxo-6-(oxolan-2-ylmethoxy)-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of methane;2-[6-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-oxo-6-(oxolan-2-ylmethoxy)-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 158615535) is methane;2-[6-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-oxo-6-(oxolan-2-ylmethoxy)-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for methane;2-[6-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-oxo-6-(oxolan-2-ylmethoxy)-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for methane;2-[6-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-oxo-6-(oxolan-2-ylmethoxy)-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is C.C.CNCCOc1ccc2c(c1)CN(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2=O.O=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3cc(OCC4CCCO4)ccc3C2=O)n1.

What is the InChIKey of methane;2-[6-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-oxo-6-(oxolan-2-ylmethoxy)-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The InChIKey is HXINOKFPLVJAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S.C24H27N7O3S.2CH4/c33-24(29-21-13-28-6-5-23(21)31-9-7-27-8-10-31)22-16-37-26(30-22)32-14-17-12-18(3-4-20(17)25(32)34)36-15-19-2-1-11-35-19;1-25-8-11-34-17-2-3-18-16(12-17)14-31(23(18)33)24-29-20(15-35-24)22(32)28-19-13-27-5-4-21(19)30-9-6-26-7-10-30;;/h3-6,12-13,16,19,27H,1-2,7-11,14-15H2,(H,29,33);2-5,12-13,15,25-26H,6-11,14H2,1H3,(H,28,32);2*1H4.

What are the key properties of methane;2-[6-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-oxo-6-(oxolan-2-ylmethoxy)-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

methane;2-[6-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-oxo-6-(oxolan-2-ylmethoxy)-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 1046.29 g/mol, XLogP of 6.15, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2-[6-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-oxo-6-(oxolan-2-ylmethoxy)-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 158615535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).