N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide

C21H27N3O3S — CID 112777334

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide (PubChem CID 112777334) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
• PubChem CID: 112777334
• Molecular Formula: C21H27N3O3S
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.18
• IUPAC Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
• SMILES: CC(NC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O)C1CC2CCC1C2
• InChI: InChI=1S/C21H27N3O3S/c1-12(15-10-13-4-5-14(15)9-13)22-18(25)11-24-19(26)21(23-20(24)27)7-2-3-17-16(21)6-8-28-17/h6,8,12-15H,2-5,7,9-11H2,1H3,(H,22,25)(H,23,27)
• InChIKey: MFXFSIBSVMCTSR-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?

The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide (CID 112777334) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide.

What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?

The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide is CC(NC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O)C1CC2CCC1C2.

What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?

The InChIKey is MFXFSIBSVMCTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-12(15-10-13-4-5-14(15)9-13)22-18(25)11-24-19(26)21(23-20(24)27)7-2-3-17-16(21)6-8-28-17/h6,8,12-15H,2-5,7,9-11H2,1H3,(H,22,25)(H,23,27).

What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide has a molecular weight of 401.53 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide is sourced from PubChem (CID 112777334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).