2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide

C27H30ClN3O3S — CID 11756128

About 2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide

2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide (PubChem CID 11756128) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 11756128
• Molecular Formula: C27H30ClN3O3S
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.17
• IUPAC Name: 2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide
• SMILES: CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)C(O)(c1ccc(Cl)cc1)c1nccs1
• InChI: InChI=1S/C27H30ClN3O3S/c1-30(25(32)27(33,24-29-13-18-35-24)21-7-9-22(28)10-8-21)14-4-15-31-16-11-26(12-17-31)23-6-3-2-5-20(23)19-34-26/h2-3,5-10,13,18,33H,4,11-12,14-17,19H2,1H3
• InChIKey: YQECXHJRJDHUQN-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide (CID 11756128) is 2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide is CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)C(O)(c1ccc(Cl)cc1)c1nccs1.

What is the InChIKey of 2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide?

The InChIKey is YQECXHJRJDHUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-30(25(32)27(33,24-29-13-18-35-24)21-7-9-22(28)10-8-21)14-4-15-31-16-11-26(12-17-31)23-6-3-2-5-20(23)19-34-26/h2-3,5-10,13,18,33H,4,11-12,14-17,19H2,1H3.

What are the key properties of 2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide?

2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide has a molecular weight of 512.08 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 11756128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).