1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C27H27BrF3N5OS2 — CID 16746833

About 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 16746833) has the molecular formula C27H27BrF3N5OS2 and a molecular weight of 638.58 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-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• PubChem CID: 16746833
• Molecular Formula: C27H27BrF3N5OS2
• Molecular Weight: 638.58 g/mol
• Exact Mass: 637.08
• IUPAC Name: 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• SMILES: CC(C)(C)c1cc(SC(F)(F)F)cc(-c2nc(C3CCN(C(=O)Cn4cnc5cccnc54)CC3)sc2Br)c1
• InChI: InChI=1S/C27H27BrF3N5OS2/c1-26(2,3)18-11-17(12-19(13-18)39-27(29,30)31)22-23(28)38-25(34-22)16-6-9-35(10-7-16)21(37)14-36-15-33-20-5-4-8-32-24(20)36/h4-5,8,11-13,15-16H,6-7,9-10,14H2,1-3H3
• InChIKey: RQRWWQJMLGSKGS-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.58
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-imidazo[4,5-b]pyridin-3-ylethanone?

The IUPAC name of 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 16746833) is 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

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-imidazo[4,5-b]pyridin-3-ylethanone?

The canonical SMILES for 1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is CC(C)(C)c1cc(SC(F)(F)F)cc(-c2nc(C3CCN(C(=O)Cn4cnc5cccnc54)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-imidazo[4,5-b]pyridin-3-ylethanone?

The InChIKey is RQRWWQJMLGSKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrF3N5OS2/c1-26(2,3)18-11-17(12-19(13-18)39-27(29,30)31)22-23(28)38-25(34-22)16-6-9-35(10-7-16)21(37)14-36-15-33-20-5-4-8-32-24(20)36/h4-5,8,11-13,15-16H,6-7,9-10,14H2,1-3H3.

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-imidazo[4,5-b]pyridin-3-ylethanone?

1-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 638.58 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 16746833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).