2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one

C22H28N2O3S — CID 86946873

About 2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one

2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (PubChem CID 86946873) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

• Compound Name: 2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
• PubChem CID: 86946873
• Molecular Formula: C22H28N2O3S
• Molecular Weight: 400.54 g/mol
• Exact Mass: 400.18
• IUPAC Name: 2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
• SMILES: CCc1csc(C2CCCN(C(=O)c3oc4c(c3C)C(=O)CC(C)(C)C4)C2)n1
• InChI: InChI=1S/C22H28N2O3S/c1-5-15-12-28-20(23-15)14-7-6-8-24(11-14)21(26)19-13(2)18-16(25)9-22(3,4)10-17(18)27-19/h12,14H,5-11H2,1-4H3
• InChIKey: SSEXRKWTHMZMGB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 63.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.54
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?

The IUPAC name of 2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (CID 86946873) is 2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.

What is the SMILES notation for 2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?

The canonical SMILES for 2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is CCc1csc(C2CCCN(C(=O)c3oc4c(c3C)C(=O)CC(C)(C)C4)C2)n1.

What is the InChIKey of 2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?

The InChIKey is SSEXRKWTHMZMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-5-15-12-28-20(23-15)14-7-6-8-24(11-14)21(26)19-13(2)18-16(25)9-22(3,4)10-17(18)27-19/h12,14H,5-11H2,1-4H3.

What are the key properties of 2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?

2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 400.54 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 86946873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).