N-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide

C20H21N3O3S — CID 4781968

IUPACN-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O
InChIInChI=1S/C20H21N3O3S/c1-22(12-14-6-3-2-4-7-14)17(24)13-23-18(25)20(21-19(23)26)10-5-8-16-15(20)9-11-27-16/h2-4,6-7,9,11H,5,8,10,12-13H2,1H3,(H,21,26)
InChIKeyLHBJYDVEKAMANO-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.49
Rot. Bonds4

About N-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide

N-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide (PubChem CID 4781968) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide
PubChem CID4781968
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O
InChIInChI=1S/C20H21N3O3S/c1-22(12-14-6-3-2-4-7-14)17(24)13-23-18(25)20(21-19(23)26)10-5-8-16-15(20)9-11-27-16/h2-4,6-7,9,11H,5,8,10,12-13H2,1H3,(H,21,26)
InChIKeyLHBJYDVEKAMANO-UHFFFAOYSA-N
XLogP2.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
CID 4826065
2-{2',5'-dioxo-6,7-dihydro-5H-spiro[1-benzothiophene-4,4'-imidazolidin]-1'-yl}acetonitrile
CID 16316073
6,7-Dihydro-5H-spiro[benzo[b]thiophene-4,4'-imidazolidine]-2',5'-dione
CID 3870362
Thiantoin
CID 31325
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 2691233
2-(4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3873033
2-[4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 3949143
2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 4266964
2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 4810229
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 4811995
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 16297290
2-(2-(2',5'-Dioxo-6,7-dihydro-5H-spiro[benzo[b]thiophene-4,4'-imidazolidin]-1'-yl)acetamido)-N,N-dimethylacetamide
CID 16326468

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide?
The IUPAC name of N-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide (CID 4781968) is N-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide?
The canonical SMILES for N-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide is CN(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O.
What is the InChIKey of N-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide?
The InChIKey is LHBJYDVEKAMANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-22(12-14-6-3-2-4-7-14)17(24)13-23-18(25)20(21-19(23)26)10-5-8-16-15(20)9-11-27-16/h2-4,6-7,9,11H,5,8,10,12-13H2,1H3,(H,21,26).
What are the key properties of N-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide?
N-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide has a molecular weight of 383.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide is sourced from PubChem (CID 4781968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).