1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide

C20H28N4O3S — CID 170506452

About 1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide

1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide (PubChem CID 170506452) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide.

Molecular Properties

• Compound Name: 1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
• PubChem CID: 170506452
• Molecular Formula: C20H28N4O3S
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.19
• IUPAC Name: 1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
• SMILES: CCOCCN1CCC2(CC1)OCCc1sc(C(=O)NCc3ncc[nH]3)cc12
• InChI: InChI=1S/C20H28N4O3S/c1-2-26-12-10-24-8-4-20(5-9-24)15-13-17(28-16(15)3-11-27-20)19(25)23-14-18-21-6-7-22-18/h6-7,13H,2-5,8-12,14H2,1H3,(H,21,22)(H,23,25)
• InChIKey: HJEOIWGPBCJSQL-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?

The IUPAC name of 1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide (CID 170506452) is 1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide.

What is the SMILES notation for 1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?

The canonical SMILES for 1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide is CCOCCN1CCC2(CC1)OCCc1sc(C(=O)NCc3ncc[nH]3)cc12.

What is the InChIKey of 1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?

The InChIKey is HJEOIWGPBCJSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-2-26-12-10-24-8-4-20(5-9-24)15-13-17(28-16(15)3-11-27-20)19(25)23-14-18-21-6-7-22-18/h6-7,13H,2-5,8-12,14H2,1H3,(H,21,22)(H,23,25).

What are the key properties of 1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?

1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 170506452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).