methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

C20H26N4O5S — CID 71687288

About methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 71687288) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

• Compound Name: methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• PubChem CID: 71687288
• Molecular Formula: C20H26N4O5S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.16
• IUPAC Name: methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• SMILES: COCCON1C(=O)CC(C(=O)OC)C12CCN(Cc1ccc3nsnc3c1)CC2
• InChI: InChI=1S/C20H26N4O5S/c1-27-9-10-29-24-18(25)12-15(19(26)28-2)20(24)5-7-23(8-6-20)13-14-3-4-16-17(11-14)22-30-21-16/h3-4,11,15H,5-10,12-13H2,1-2H3
• InChIKey: ZNNWSMAAPUONHA-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 94.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?

The IUPAC name of methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 71687288) is methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.

What is the SMILES notation for methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?

The canonical SMILES for methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is COCCON1C(=O)CC(C(=O)OC)C12CCN(Cc1ccc3nsnc3c1)CC2.

What is the InChIKey of methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?

The InChIKey is ZNNWSMAAPUONHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-27-9-10-29-24-18(25)12-15(19(26)28-2)20(24)5-7-23(8-6-20)13-14-3-4-16-17(11-14)22-30-21-16/h3-4,11,15H,5-10,12-13H2,1-2H3.

What are the key properties of methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?

methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 71687288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).