N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)-1-benzofuran-5-yl]-2-methylsulfanylacetamide

C19H21N3O5S — CID 176503297

About N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)-1-benzofuran-5-yl]-2-methylsulfanylacetamide

N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)-1-benzofuran-5-yl]-2-methylsulfanylacetamide (PubChem CID 176503297) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)-1-benzofuran-5-yl]-2-methylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)-1-benzofuran-5-yl]-2-methylsulfanylacetamide
• PubChem CID: 176503297
• Molecular Formula: C19H21N3O5S
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.12
• IUPAC Name: N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)-1-benzofuran-5-yl]-2-methylsulfanylacetamide
• SMILES: CSCC(=O)Nc1ccc2oc(C(=O)N3CCC4(CN(C)C(=O)O4)C3)cc2c1
• InChI: InChI=1S/C19H21N3O5S/c1-21-10-19(27-18(21)25)5-6-22(11-19)17(24)15-8-12-7-13(3-4-14(12)26-15)20-16(23)9-28-2/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,20,23)
• InChIKey: HLQNOOJHDHSWEC-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)-1-benzofuran-5-yl]-2-methylsulfanylacetamide?

The IUPAC name of N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)-1-benzofuran-5-yl]-2-methylsulfanylacetamide (CID 176503297) is N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)-1-benzofuran-5-yl]-2-methylsulfanylacetamide.

What is the SMILES notation for N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)-1-benzofuran-5-yl]-2-methylsulfanylacetamide?

The canonical SMILES for N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)-1-benzofuran-5-yl]-2-methylsulfanylacetamide is CSCC(=O)Nc1ccc2oc(C(=O)N3CCC4(CN(C)C(=O)O4)C3)cc2c1.

What is the InChIKey of N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)-1-benzofuran-5-yl]-2-methylsulfanylacetamide?

The InChIKey is HLQNOOJHDHSWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-21-10-19(27-18(21)25)5-6-22(11-19)17(24)15-8-12-7-13(3-4-14(12)26-15)20-16(23)9-28-2/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,20,23).

What are the key properties of N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)-1-benzofuran-5-yl]-2-methylsulfanylacetamide?

N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)-1-benzofuran-5-yl]-2-methylsulfanylacetamide has a molecular weight of 403.46 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)-1-benzofuran-5-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 176503297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).