N-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C44H50F3N7O7S — CID 155448970

About N-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155448970) has the molecular formula C44H50F3N7O7S and a molecular weight of 877.99 g/mol. Its IUPAC name is N-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 155448970
• Molecular Formula: C44H50F3N7O7S
• Molecular Weight: 877.99 g/mol
• Exact Mass: 877.34
• IUPAC Name: N-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CN(CCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1CCC(c2nc3cc(C(C)(C)O)c(NC(=O)c4cccc(C(F)(F)F)n4)cc3s2)CC1
• InChI: InChI=1S/C44H50F3N7O7S/c1-43(2,60)28-22-32-34(23-31(28)50-38(56)30-10-5-11-35(49-30)44(45,46)47)62-40(51-32)26-14-12-25(13-15-26)24-53(3)19-7-21-61-20-6-18-48-29-9-4-8-27-37(29)42(59)54(41(27)58)33-16-17-36(55)52-39(33)57/h4-5,8-11,22-23,25-26,33,48,60H,6-7,12-21,24H2,1-3H3,(H,50,56)(H,52,55,57)
• InChIKey: IXZJKNNFGQVIEX-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 183.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.99
LogP ≤ 5	6.71
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-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155448970) is N-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(CCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1CCC(c2nc3cc(C(C)(C)O)c(NC(=O)c4cccc(C(F)(F)F)n4)cc3s2)CC1.

What is the InChIKey of N-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is IXZJKNNFGQVIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F3N7O7S/c1-43(2,60)28-22-32-34(23-31(28)50-38(56)30-10-5-11-35(49-30)44(45,46)47)62-40(51-32)26-14-12-25(13-15-26)24-53(3)19-7-21-61-20-6-18-48-29-9-4-8-27-37(29)42(59)54(41(27)58)33-16-17-36(55)52-39(33)57/h4-5,8-11,22-23,25-26,33,48,60H,6-7,12-21,24H2,1-3H3,(H,50,56)(H,52,55,57).

What are the key properties of N-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 877.99 g/mol, XLogP of 6.71, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155448970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).