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

C20H26N4O4S — CID 45172091

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

methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 45172091) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

• Compound Name: methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• PubChem CID: 45172091
• Molecular Formula: C20H26N4O4S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.17
• IUPAC Name: methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• SMILES: COCCN1C(=O)CC(C(=O)OC)C12CCN(Cc1ccc3nsnc3c1)CC2
• InChI: InChI=1S/C20H26N4O4S/c1-27-10-9-24-18(25)12-15(19(26)28-2)20(24)5-7-23(8-6-20)13-14-3-4-16-17(11-14)22-29-21-16/h3-4,11,15H,5-10,12-13H2,1-2H3
• InChIKey: MZYSZCPZRCWJGR-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 84.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 45172091) is methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethyl)-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-methoxyethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?

The canonical SMILES for methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is COCCN1C(=O)CC(C(=O)OC)C12CCN(Cc1ccc3nsnc3c1)CC2.

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

The InChIKey is MZYSZCPZRCWJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-27-10-9-24-18(25)12-15(19(26)28-2)20(24)5-7-23(8-6-20)13-14-3-4-16-17(11-14)22-29-21-16/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-methoxyethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?

methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 45172091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).