3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

C18H28N4O6S — CID 172910451

About 3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (PubChem CID 172910451) has the molecular formula C18H28N4O6S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

Molecular Properties

• Compound Name: 3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
• PubChem CID: 172910451
• Molecular Formula: C18H28N4O6S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.17
• IUPAC Name: 3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
• SMILES: Cc1noc(CSCC(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)n1.O=CO
• InChI: InChI=1S/C17H26N4O4S.CH2O2/c1-12-18-14(25-19-12)10-26-11-15(22)21-6-4-17(5-7-21)8-13(9-20(2)3)24-16(17)23;2-1-3/h13H,4-11H2,1-3H3;1H,(H,2,3)
• InChIKey: YJCFMYDWYYLDPB-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 126.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

The IUPAC name of 3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (CID 172910451) is 3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

What is the SMILES notation for 3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

The canonical SMILES for 3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is Cc1noc(CSCC(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)n1.O=CO.

What is the InChIKey of 3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

The InChIKey is YJCFMYDWYYLDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S.CH2O2/c1-12-18-14(25-19-12)10-26-11-15(22)21-6-4-17(5-7-21)8-13(9-20(2)3)24-16(17)23;2-1-3/h13H,4-11H2,1-3H3;1H,(H,2,3).

What are the key properties of 3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid has a molecular weight of 428.51 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is sourced from PubChem (CID 172910451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).