N-[2-[4-[[(1S,4S)-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide

C45H52N8O6S — CID 164566857

About N-[2-[4-[[(1S,4S)-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide

N-[2-[4-[[(1S,4S)-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide (PubChem CID 164566857) has the molecular formula C45H52N8O6S and a molecular weight of 833.03 g/mol. Its IUPAC name is N-[2-[4-[[(1S,4S)-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[(1S,4S)-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide
• PubChem CID: 164566857
• Molecular Formula: C45H52N8O6S
• Molecular Weight: 833.03 g/mol
• Exact Mass: 832.37
• IUPAC Name: N-[2-[4-[[(1S,4S)-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide
• SMILES: Cc1cccc(C(=O)Nc2cc3sc(C4CCC(CN5C[C@@H]6C[C@H]5CN6CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3cc2C(C)(C)O)n1
• InChI: InChI=1S/C45H52N8O6S/c1-25-7-4-10-33(47-25)40(55)48-34-21-37-35(20-31(34)45(2,3)59)49-42(60-37)27-13-11-26(12-14-27)22-52-24-28-19-29(52)23-51(28)18-6-17-46-32-9-5-8-30-39(32)44(58)53(43(30)57)36-15-16-38(54)50-41(36)56/h4-5,7-10,20-21,26-29,36,46,59H,6,11-19,22-24H2,1-3H3,(H,48,55)(H,50,54,56)/t26?,27?,28-,29-,36?/m0/s1
• InChIKey: HDWVXLUQIPYOLI-KEWJWNTGSA-N
• XLogP: 5.42
• TPSA: 177.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.03
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(1S,4S)-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[(1S,4S)-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide (CID 164566857) is N-[2-[4-[[(1S,4S)-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[(1S,4S)-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[(1S,4S)-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)Nc2cc3sc(C4CCC(CN5C[C@@H]6C[C@H]5CN6CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3cc2C(C)(C)O)n1.

What is the InChIKey of N-[2-[4-[[(1S,4S)-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide?

The InChIKey is HDWVXLUQIPYOLI-KEWJWNTGSA-N. The full InChI is InChI=1S/C45H52N8O6S/c1-25-7-4-10-33(47-25)40(55)48-34-21-37-35(20-31(34)45(2,3)59)49-42(60-37)27-13-11-26(12-14-27)22-52-24-28-19-29(52)23-51(28)18-6-17-46-32-9-5-8-30-39(32)44(58)53(43(30)57)36-15-16-38(54)50-41(36)56/h4-5,7-10,20-21,26-29,36,46,59H,6,11-19,22-24H2,1-3H3,(H,48,55)(H,50,54,56)/t26?,27?,28-,29-,36?/m0/s1.

What are the key properties of N-[2-[4-[[(1S,4S)-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide?

N-[2-[4-[[(1S,4S)-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 833.03 g/mol, XLogP of 5.42, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[(1S,4S)-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 164566857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).