N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C46H54F3N7O7S — CID 171838295

About N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 171838295) has the molecular formula C46H54F3N7O7S and a molecular weight of 906.04 g/mol. Its IUPAC name is N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 171838295
• Molecular Formula: C46H54F3N7O7S
• Molecular Weight: 906.04 g/mol
• Exact Mass: 905.38
• IUPAC Name: N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CC(C)(O)c1cc2nc(C3CCCCC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CNC(=O)CCC(C=O)N1C(=O)c2cc(O)cc(NCCC3CC4(C3)CN(C)C4)c2C1=O
• InChI: InChI=1S/C23H24F3N3O2S.C23H30N4O5/c1-22(2,31)14-11-17-18(32-21(29-17)13-7-4-3-5-8-13)12-16(14)28-20(30)15-9-6-10-19(27-15)23(24,25)26;1-24-19(30)4-3-15(11-28)27-21(31)17-7-16(29)8-18(20(17)22(27)32)25-6-5-14-9-23(10-14)12-26(2)13-23/h6,9-13,31H,3-5,7-8H2,1-2H3,(H,28,30);7-8,11,14-15,25,29H,3-6,9-10,12-13H2,1-2H3,(H,24,30)
• InChIKey: FCKSVRXWCASPPJ-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 194.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.04
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 171838295) is N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is CC(C)(O)c1cc2nc(C3CCCCC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CNC(=O)CCC(C=O)N1C(=O)c2cc(O)cc(NCCC3CC4(C3)CN(C)C4)c2C1=O.

What is the InChIKey of N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is FCKSVRXWCASPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2S.C23H30N4O5/c1-22(2,31)14-11-17-18(32-21(29-17)13-7-4-3-5-8-13)12-16(14)28-20(30)15-9-6-10-19(27-15)23(24,25)26;1-24-19(30)4-3-15(11-28)27-21(31)17-7-16(29)8-18(20(17)22(27)32)25-6-5-14-9-23(10-14)12-26(2)13-23/h6,9-13,31H,3-5,7-8H2,1-2H3,(H,28,30);7-8,11,14-15,25,29H,3-6,9-10,12-13H2,1-2H3,(H,24,30).

What are the key properties of N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 906.04 g/mol, XLogP of 7.46, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 171838295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).