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

C23H30N4O5S2 — CID 123973691

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

tert-butyl 4-[4-[5-[2-(methanesulfonamido)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 123973691) has the molecular formula C23H30N4O5S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[2-(methanesulfonamido)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-[2-(methanesulfonamido)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 123973691
• Molecular Formula: C23H30N4O5S2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.17
• IUPAC Name: tert-butyl 4-[4-[5-[2-(methanesulfonamido)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2nc(C3=CC(c4ccccc4NS(C)(=O)=O)ON3)cs2)CC1
• InChI: InChI=1S/C23H30N4O5S2/c1-23(2,3)31-22(28)27-11-9-15(10-12-27)21-24-19(14-33-21)18-13-20(32-25-18)16-7-5-6-8-17(16)26-34(4,29)30/h5-8,13-15,20,25-26H,9-12H2,1-4H3
• InChIKey: RIOWISLFFCVSMD-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[5-[2-(methanesulfonamido)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 123973691) is tert-butyl 4-[4-[5-[2-(methanesulfonamido)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[5-[2-(methanesulfonamido)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(C3=CC(c4ccccc4NS(C)(=O)=O)ON3)cs2)CC1.

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

The InChIKey is RIOWISLFFCVSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S2/c1-23(2,3)31-22(28)27-11-9-15(10-12-27)21-24-19(14-33-21)18-13-20(32-25-18)16-7-5-6-8-17(16)26-34(4,29)30/h5-8,13-15,20,25-26H,9-12H2,1-4H3.

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

tert-butyl 4-[4-[5-[2-(methanesulfonamido)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 506.65 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-[2-(methanesulfonamido)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123973691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).