4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H26N2O3S — CID 50740146

IUPAC4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCSCCC(C(=O)N1CCCCC1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C19H26N2O3S/c1-25-10-7-14(17(22)20-8-3-2-4-9-20)21-18(23)15-12-5-6-13(11-12)16(15)19(21)24/h5-6,12-16H,2-4,7-11H2,1H3
InChIKeyGPUDVEJQPHCFAI-UHFFFAOYSA-N
MW362.50 g/mol
LogP1.93
Rot. Bonds5

About 4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 50740146) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID50740146
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCSCCC(C(=O)N1CCCCC1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C19H26N2O3S/c1-25-10-7-14(17(22)20-8-3-2-4-9-20)21-18(23)15-12-5-6-13(11-12)16(15)19(21)24/h5-6,12-16H,2-4,7-11H2,1H3
InChIKeyGPUDVEJQPHCFAI-UHFFFAOYSA-N
XLogP1.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 50740146) is 4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CSCCC(C(=O)N1CCCCC1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GPUDVEJQPHCFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-25-10-7-14(17(22)20-8-3-2-4-9-20)21-18(23)15-12-5-6-13(11-12)16(15)19(21)24/h5-6,12-16H,2-4,7-11H2,1H3.
What are the key properties of 4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 362.50 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 50740146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).