N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide

C22H25N3O3S — CID 73133894

About N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide

N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide (PubChem CID 73133894) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
• PubChem CID: 73133894
• Molecular Formula: C22H25N3O3S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.16
• IUPAC Name: N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
• SMILES: CSCC(=O)N1CC2CC(C1)c1ccc(-c3ccc(NC(C)=O)cc3)c(=O)n1C2
• InChI: InChI=1S/C22H25N3O3S/c1-14(26)23-18-5-3-16(4-6-18)19-7-8-20-17-9-15(11-25(20)22(19)28)10-24(12-17)21(27)13-29-2/h3-8,15,17H,9-13H2,1-2H3,(H,23,26)
• InChIKey: WXPZJMPGXIYBOO-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

The IUPAC name of N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide (CID 73133894) is N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide is CSCC(=O)N1CC2CC(C1)c1ccc(-c3ccc(NC(C)=O)cc3)c(=O)n1C2.

What is the InChIKey of N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

The InChIKey is WXPZJMPGXIYBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14(26)23-18-5-3-16(4-6-18)19-7-8-20-17-9-15(11-25(20)22(19)28)10-24(12-17)21(27)13-29-2/h3-8,15,17H,9-13H2,1-2H3,(H,23,26).

What are the key properties of N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide is sourced from PubChem (CID 73133894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).