4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C41H42F3N7O6S2 — CID 157474445

About 4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 157474445) has the molecular formula C41H42F3N7O6S2 and a molecular weight of 849.96 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 157474445
• Molecular Formula: C41H42F3N7O6S2
• Molecular Weight: 849.96 g/mol
• Exact Mass: 849.26
• IUPAC Name: 4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C=C1CCC(N2C(=O)c3ccc(CCCN4CCN(CCOc5ccc(N6C(=S)N(c7ccc(C#N)c(C(F)(F)F)c7)C(=O)C6(C)C)cc5)CC4)cc3S2(=O)=O)C(=O)N1
• InChI: InChI=1S/C41H42F3N7O6S2/c1-26-6-15-34(36(52)46-26)51-37(53)32-14-7-27(23-35(32)59(51,55)56)5-4-16-47-17-19-48(20-18-47)21-22-57-31-12-10-29(11-13-31)50-39(58)49(38(54)40(50,2)3)30-9-8-28(25-45)33(24-30)41(42,43)44/h7-14,23-24,34H,1,4-6,15-22H2,2-3H3,(H,46,52)
• InChIKey: SLPZUUKRUNYVCZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 146.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.96
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 157474445) is 4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C=C1CCC(N2C(=O)c3ccc(CCCN4CCN(CCOc5ccc(N6C(=S)N(c7ccc(C#N)c(C(F)(F)F)c7)C(=O)C6(C)C)cc5)CC4)cc3S2(=O)=O)C(=O)N1.

What is the InChIKey of 4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is SLPZUUKRUNYVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F3N7O6S2/c1-26-6-15-34(36(52)46-26)51-37(53)32-14-7-27(23-35(32)59(51,55)56)5-4-16-47-17-19-48(20-18-47)21-22-57-31-12-10-29(11-13-31)50-39(58)49(38(54)40(50,2)3)30-9-8-28(25-45)33(24-30)41(42,43)44/h7-14,23-24,34H,1,4-6,15-22H2,2-3H3,(H,46,52).

What are the key properties of 4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 849.96 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 157474445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).