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

C20H24N4O3S — CID 45203064

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

methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 45203064) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

• Compound Name: methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
• PubChem CID: 45203064
• Molecular Formula: C20H24N4O3S
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.16
• IUPAC Name: methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
• SMILES: C=CCN1C(=O)CC(C(=O)OC)C12CCN(Cc1ccc3nsnc3c1)CC2
• InChI: InChI=1S/C20H24N4O3S/c1-3-8-24-18(25)12-15(19(26)27-2)20(24)6-9-23(10-7-20)13-14-4-5-16-17(11-14)22-28-21-16/h3-5,11,15H,1,6-10,12-13H2,2H3
• InChIKey: DDWQHQUELSOXHR-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 75.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 45203064) is methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate.

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

The canonical SMILES for methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate is C=CCN1C(=O)CC(C(=O)OC)C12CCN(Cc1ccc3nsnc3c1)CC2.

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

The InChIKey is DDWQHQUELSOXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-3-8-24-18(25)12-15(19(26)27-2)20(24)6-9-23(10-7-20)13-14-4-5-16-17(11-14)22-28-21-16/h3-5,11,15H,1,6-10,12-13H2,2H3.

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

methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 45203064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).