2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide

C26H27FN2O4S — CID 71218220

About 2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide

2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 71218220) has the molecular formula C26H27FN2O4S and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 71218220
• Molecular Formula: C26H27FN2O4S
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.17
• IUPAC Name: 2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide
• SMILES: COc1cc2csc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C26H27FN2O4S/c1-28(2)26(32)23(30)24-20-14-21(22(33-3)13-18(20)15-34-24)25(31)29-10-8-17(9-11-29)12-16-4-6-19(27)7-5-16/h4-7,13-15,17H,8-12H2,1-3H3
• InChIKey: OEAYJWKABIVZEX-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide (CID 71218220) is 2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide.

What is the SMILES notation for 2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide?

The canonical SMILES for 2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide is COc1cc2csc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.

What is the InChIKey of 2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide?

The InChIKey is OEAYJWKABIVZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4S/c1-28(2)26(32)23(30)24-20-14-21(22(33-3)13-18(20)15-34-24)25(31)29-10-8-17(9-11-29)12-16-4-6-19(27)7-5-16/h4-7,13-15,17H,8-12H2,1-3H3.

What are the key properties of 2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide?

2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 482.58 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 71218220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).