1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2,3-dihydrobenzimidazol-1-yl)ethanone

C28H30BrF3N4OS2 — CID 90760199

About 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2,3-dihydrobenzimidazol-1-yl)ethanone

1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2,3-dihydrobenzimidazol-1-yl)ethanone (PubChem CID 90760199) has the molecular formula C28H30BrF3N4OS2 and a molecular weight of 639.61 g/mol. Its IUPAC name is 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2,3-dihydrobenzimidazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2,3-dihydrobenzimidazol-1-yl)ethanone
• PubChem CID: 90760199
• Molecular Formula: C28H30BrF3N4OS2
• Molecular Weight: 639.61 g/mol
• Exact Mass: 638.10
• IUPAC Name: 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2,3-dihydrobenzimidazol-1-yl)ethanone
• SMILES: CC(C)(C)c1cc(SC(F)(F)F)cc(-c2nc(C3CCN(C(=O)CN4CNc5ccccc54)CC3)sc2Br)c1
• InChI: InChI=1S/C28H30BrF3N4OS2/c1-27(2,3)19-12-18(13-20(14-19)39-28(30,31)32)24-25(29)38-26(34-24)17-8-10-35(11-9-17)23(37)15-36-16-33-21-6-4-5-7-22(21)36/h4-7,12-14,17,33H,8-11,15-16H2,1-3H3
• InChIKey: DRDLPLAARPMTHS-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.61
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2,3-dihydrobenzimidazol-1-yl)ethanone?

The IUPAC name of 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2,3-dihydrobenzimidazol-1-yl)ethanone (CID 90760199) is 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2,3-dihydrobenzimidazol-1-yl)ethanone.

What is the SMILES notation for 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2,3-dihydrobenzimidazol-1-yl)ethanone?

The canonical SMILES for 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2,3-dihydrobenzimidazol-1-yl)ethanone is CC(C)(C)c1cc(SC(F)(F)F)cc(-c2nc(C3CCN(C(=O)CN4CNc5ccccc54)CC3)sc2Br)c1.

What is the InChIKey of 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2,3-dihydrobenzimidazol-1-yl)ethanone?

The InChIKey is DRDLPLAARPMTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrF3N4OS2/c1-27(2,3)19-12-18(13-20(14-19)39-28(30,31)32)24-25(29)38-26(34-24)17-8-10-35(11-9-17)23(37)15-36-16-33-21-6-4-5-7-22(21)36/h4-7,12-14,17,33H,8-11,15-16H2,1-3H3.

What are the key properties of 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2,3-dihydrobenzimidazol-1-yl)ethanone?

1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2,3-dihydrobenzimidazol-1-yl)ethanone has a molecular weight of 639.61 g/mol, XLogP of 8.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2,3-dihydrobenzimidazol-1-yl)ethanone is sourced from PubChem (CID 90760199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).