N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C48H55FN8O7S2 — CID 172569742

About N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569742) has the molecular formula C48H55FN8O7S2 and a molecular weight of 939.15 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 172569742
• Molecular Formula: C48H55FN8O7S2
• Molecular Weight: 939.15 g/mol
• Exact Mass: 938.36
• IUPAC Name: N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cccc(OC4CCN(C(=O)C5CCC(Oc6ccc(C7CCC(=O)NC7=O)cn6)CC5)CC4)c3)n2)c1F
• InChI: InChI=1S/C48H55FN8O7S2/c1-5-26-66(61,62)56-37-11-7-10-36(41(37)49)42-43(65-46(55-42)48(2,3)4)38-20-23-50-47(53-38)52-31-8-6-9-34(27-31)63-33-21-24-57(25-22-33)45(60)29-12-15-32(16-13-29)64-40-19-14-30(28-51-40)35-17-18-39(58)54-44(35)59/h6-11,14,19-20,23,27-29,32-33,35,56H,5,12-13,15-18,21-22,24-26H2,1-4H3,(H,50,52,53)(H,54,58,59)
• InChIKey: KBADKHFYJKHLLI-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 194.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.15
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569742) is N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cccc(OC4CCN(C(=O)C5CCC(Oc6ccc(C7CCC(=O)NC7=O)cn6)CC5)CC4)c3)n2)c1F.

What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is KBADKHFYJKHLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55FN8O7S2/c1-5-26-66(61,62)56-37-11-7-10-36(41(37)49)42-43(65-46(55-42)48(2,3)4)38-20-23-50-47(53-38)52-31-8-6-9-34(27-31)63-33-21-24-57(25-22-33)45(60)29-12-15-32(16-13-29)64-40-19-14-30(28-51-40)35-17-18-39(58)54-44(35)59/h6-11,14,19-20,23,27-29,32-33,35,56H,5,12-13,15-18,21-22,24-26H2,1-4H3,(H,50,52,53)(H,54,58,59).

What are the key properties of N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 939.15 g/mol, XLogP of 8.52, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).