N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid

C20H34N4O5S — CID 154917476

About N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid

N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid (PubChem CID 154917476) has the molecular formula C20H34N4O5S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid.

Molecular Properties

• Compound Name: N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid
• PubChem CID: 154917476
• Molecular Formula: C20H34N4O5S
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.22
• IUPAC Name: N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid
• SMILES: CCn1ccc(CN2CCC3(CC2)OCC[C@@](C)(NC(=O)CSC)[C@@H]3O)n1.O=CO
• InChI: InChI=1S/C19H32N4O3S.CH2O2/c1-4-23-9-5-15(21-23)13-22-10-6-19(7-11-22)17(25)18(2,8-12-26-19)20-16(24)14-27-3;2-1-3/h5,9,17,25H,4,6-8,10-14H2,1-3H3,(H,20,24);1H,(H,2,3)/t17-,18+;/m0./s1
• InChIKey: HVUZSFSXTKMFNI-CJRXIRLBSA-N
• XLogP: 0.96
• TPSA: 116.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.58
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid?

The IUPAC name of N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid (CID 154917476) is N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid.

What is the SMILES notation for N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid?

The canonical SMILES for N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid is CCn1ccc(CN2CCC3(CC2)OCC[C@@](C)(NC(=O)CSC)[C@@H]3O)n1.O=CO.

What is the InChIKey of N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid?

The InChIKey is HVUZSFSXTKMFNI-CJRXIRLBSA-N. The full InChI is InChI=1S/C19H32N4O3S.CH2O2/c1-4-23-9-5-15(21-23)13-22-10-6-19(7-11-22)17(25)18(2,8-12-26-19)20-16(24)14-27-3;2-1-3/h5,9,17,25H,4,6-8,10-14H2,1-3H3,(H,20,24);1H,(H,2,3)/t17-,18+;/m0./s1.

What are the key properties of N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid?

N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid has a molecular weight of 442.58 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid is sourced from PubChem (CID 154917476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).