tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C23H31N3O6S2 — CID 66911119

About tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 66911119) has the molecular formula C23H31N3O6S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 66911119
• Molecular Formula: C23H31N3O6S2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.17
• IUPAC Name: tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• SMILES: CC(=O)Nc1cc(S(C)(=O)=O)ccc1OCc1csc(C2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C23H31N3O6S2/c1-15(27)24-19-12-18(34(5,29)30)6-7-20(19)31-13-17-14-33-21(25-17)16-8-10-26(11-9-16)22(28)32-23(2,3)4/h6-7,12,14,16H,8-11,13H2,1-5H3,(H,24,27)
• InChIKey: KBRYGSAAMNZZOM-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 66911119) is tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(=O)Nc1cc(S(C)(=O)=O)ccc1OCc1csc(C2CCN(C(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The InChIKey is KBRYGSAAMNZZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S2/c1-15(27)24-19-12-18(34(5,29)30)6-7-20(19)31-13-17-14-33-21(25-17)16-8-10-26(11-9-16)22(28)32-23(2,3)4/h6-7,12,14,16H,8-11,13H2,1-5H3,(H,24,27).

What are the key properties of tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66911119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).