1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate

C26H38N2O3S — CID 53329304

About 1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate

1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 53329304) has the molecular formula C26H38N2O3S and a molecular weight of 458.67 g/mol. Its IUPAC name is 1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate
• PubChem CID: 53329304
• Molecular Formula: C26H38N2O3S
• Molecular Weight: 458.67 g/mol
• Exact Mass: 458.26
• IUPAC Name: 1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCC2CCN(C(=O)OCc3cscn3)CC2)cc1
• InChI: InChI=1S/C26H38N2O3S/c1-25(2,3)18-26(4,5)21-6-8-23(9-7-21)30-15-12-20-10-13-28(14-11-20)24(29)31-16-22-17-32-19-27-22/h6-9,17,19-20H,10-16,18H2,1-5H3
• InChIKey: MCEQXDBGQDAYCI-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.67
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate?

The IUPAC name of 1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate (CID 53329304) is 1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for 1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate?

The canonical SMILES for 1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate is CC(C)(C)CC(C)(C)c1ccc(OCCC2CCN(C(=O)OCc3cscn3)CC2)cc1.

What is the InChIKey of 1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate?

The InChIKey is MCEQXDBGQDAYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3S/c1-25(2,3)18-26(4,5)21-6-8-23(9-7-21)30-15-12-20-10-13-28(14-11-20)24(29)31-16-22-17-32-19-27-22/h6-9,17,19-20H,10-16,18H2,1-5H3.

What are the key properties of 1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate?

1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 458.67 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 53329304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).