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

C27H28F3N5OS2 — CID 23648688

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

1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 23648688) has the molecular formula C27H28F3N5OS2 and a molecular weight of 559.68 g/mol. Its IUPAC name is 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• PubChem CID: 23648688
• Molecular Formula: C27H28F3N5OS2
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.17
• IUPAC Name: 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-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)cs2)c1
• InChI: InChI=1S/C27H28F3N5OS2/c1-26(2,3)19-11-18(12-20(13-19)38-27(28,29)30)25-33-22(15-37-25)17-6-9-34(10-7-17)23(36)14-35-16-32-21-5-4-8-31-24(21)35/h4-5,8,11-13,15-17H,6-7,9-10,14H2,1-3H3
• InChIKey: ABYDCYPVTZYURM-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The IUPAC name of 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 23648688) is 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

What is the SMILES notation for 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The canonical SMILES for 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-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)cs2)c1.

What is the InChIKey of 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The InChIKey is ABYDCYPVTZYURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5OS2/c1-26(2,3)19-11-18(12-20(13-19)38-27(28,29)30)25-33-22(15-37-25)17-6-9-34(10-7-17)23(36)14-35-16-32-21-5-4-8-31-24(21)35/h4-5,8,11-13,15-17H,6-7,9-10,14H2,1-3H3.

What are the key properties of 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 559.68 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 23648688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).