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

C16H21N3O3S — CID 17396573

IUPACN-butyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
SMILESCCCCNC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O
InChIInChI=1S/C16H21N3O3S/c1-2-3-8-17-13(20)10-19-14(21)16(18-15(19)22)7-4-5-12-11(16)6-9-23-12/h6,9H,2-5,7-8,10H2,1H3,(H,17,20)(H,18,22)
InChIKeyZJNHACQGLVNMGD-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.75
Rot. Bonds5

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

N-butyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide (PubChem CID 17396573) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-butyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
PubChem CID17396573
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-butyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
SMILESCCCCNC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O
InChIInChI=1S/C16H21N3O3S/c1-2-3-8-17-13(20)10-19-14(21)16(18-15(19)22)7-4-5-12-11(16)6-9-23-12/h6,9H,2-5,7-8,10H2,1H3,(H,17,20)(H,18,22)
InChIKeyZJNHACQGLVNMGD-UHFFFAOYSA-N
XLogP1.75
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 2551998
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-butyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?
The IUPAC name of N-butyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide (CID 17396573) is N-butyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide.
What is the SMILES notation for N-butyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?
The canonical SMILES for N-butyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide is CCCCNC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O.
What is the InChIKey of N-butyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?
The InChIKey is ZJNHACQGLVNMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-2-3-8-17-13(20)10-19-14(21)16(18-15(19)22)7-4-5-12-11(16)6-9-23-12/h6,9H,2-5,7-8,10H2,1H3,(H,17,20)(H,18,22).
What are the key properties of N-butyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?
N-butyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide has a molecular weight of 335.43 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide is sourced from PubChem (CID 17396573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).