N-[4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C22H20N4O3S2 — CID 112769780

About N-[4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 112769780) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-[4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
• PubChem CID: 112769780
• Molecular Formula: C22H20N4O3S2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.10
• IUPAC Name: N-[4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
• SMILES: CC(=O)N(c1ccccc1)c1nc(CN2C(=O)NC3(CCCc4sccc43)C2=O)cs1
• InChI: InChI=1S/C22H20N4O3S2/c1-14(27)26(16-6-3-2-4-7-16)21-23-15(13-31-21)12-25-19(28)22(24-20(25)29)10-5-8-18-17(22)9-11-30-18/h2-4,6-7,9,11,13H,5,8,10,12H2,1H3,(H,24,29)
• InChIKey: JFPQZYCDMJJALA-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

The IUPAC name of N-[4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 112769780) is N-[4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

What is the SMILES notation for N-[4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

The canonical SMILES for N-[4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(CN2C(=O)NC3(CCCc4sccc43)C2=O)cs1.

What is the InChIKey of N-[4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

The InChIKey is JFPQZYCDMJJALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-14(27)26(16-6-3-2-4-7-16)21-23-15(13-31-21)12-25-19(28)22(24-20(25)29)10-5-8-18-17(22)9-11-30-18/h2-4,6-7,9,11,13H,5,8,10,12H2,1H3,(H,24,29).

What are the key properties of N-[4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

N-[4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 452.56 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 112769780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).