N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide

C20H30N4O2S — CID 74579423

About N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide

N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide (PubChem CID 74579423) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide
• PubChem CID: 74579423
• Molecular Formula: C20H30N4O2S
• Molecular Weight: 390.55 g/mol
• Exact Mass: 390.21
• IUPAC Name: N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide
• SMILES: CSCC(=O)Nc1ccc(=O)n2c1C1CC(CN(C3CCN(C)CC3)C1)C2
• InChI: InChI=1S/C20H30N4O2S/c1-22-7-5-16(6-8-22)23-10-14-9-15(12-23)20-17(21-18(25)13-27-2)3-4-19(26)24(20)11-14/h3-4,14-16H,5-13H2,1-2H3,(H,21,25)
• InChIKey: CJGQKIRLEONUHZ-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.55
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide?

The IUPAC name of N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide (CID 74579423) is N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide.

What is the SMILES notation for N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide?

The canonical SMILES for N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide is CSCC(=O)Nc1ccc(=O)n2c1C1CC(CN(C3CCN(C)CC3)C1)C2.

What is the InChIKey of N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide?

The InChIKey is CJGQKIRLEONUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-22-7-5-16(6-8-22)23-10-14-9-15(12-23)20-17(21-18(25)13-27-2)3-4-19(26)24(20)11-14/h3-4,14-16H,5-13H2,1-2H3,(H,21,25).

What are the key properties of N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide?

N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide has a molecular weight of 390.55 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 74579423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).