2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

C23H28F2N4O5S2 — CID 89445363

About 2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 89445363) has the molecular formula C23H28F2N4O5S2 and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
• PubChem CID: 89445363
• Molecular Formula: C23H28F2N4O5S2
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.15
• IUPAC Name: 2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
• SMILES: CC(C)(C)C1CC(c2nc(C3=NOC(c4c(F)cc(NS(C)(=O)=O)cc4F)C3)cs2)CCN1C(=O)O
• InChI: InChI=1S/C23H28F2N4O5S2/c1-23(2,3)19-7-12(5-6-29(19)22(30)31)21-26-17(11-35-21)16-10-18(34-27-16)20-14(24)8-13(9-15(20)25)28-36(4,32)33/h8-9,11-12,18-19,28H,5-7,10H2,1-4H3,(H,30,31)
• InChIKey: LUYKXCJAGOCENR-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 121.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (CID 89445363) is 2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(c2nc(C3=NOC(c4c(F)cc(NS(C)(=O)=O)cc4F)C3)cs2)CCN1C(=O)O.

What is the InChIKey of 2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?

The InChIKey is LUYKXCJAGOCENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O5S2/c1-23(2,3)19-7-12(5-6-29(19)22(30)31)21-26-17(11-35-21)16-10-18(34-27-16)20-14(24)8-13(9-15(20)25)28-36(4,32)33/h8-9,11-12,18-19,28H,5-7,10H2,1-4H3,(H,30,31).

What are the key properties of 2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?

2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 542.63 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 89445363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).