2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide

C21H23N3O3S — CID 7772467

IUPAC2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)NCCCc1ccccc1
InChIInChI=1S/C21H23N3O3S/c25-18(22-12-5-8-15-6-2-1-3-7-15)14-24-19(26)21(23-20(24)27)11-4-9-17-16(21)10-13-28-17/h1-3,6-7,10,13H,4-5,8-9,11-12,14H2,(H,22,25)(H,23,27)/t21-/m1/s1
InChIKeyPJTRWZOCHNYKCR-OAQYLSRUSA-N
MW397.50 g/mol
LogP2.58
Rot. Bonds6

About 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide

2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 7772467) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide
PubChem CID7772467
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)NCCCc1ccccc1
InChIInChI=1S/C21H23N3O3S/c25-18(22-12-5-8-15-6-2-1-3-7-15)14-24-19(26)21(23-20(24)27)11-4-9-17-16(21)10-13-28-17/h1-3,6-7,10,13H,4-5,8-9,11-12,14H2,(H,22,25)(H,23,27)/t21-/m1/s1
InChIKeyPJTRWZOCHNYKCR-OAQYLSRUSA-N
XLogP2.58
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.58
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-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(2-phenylethyl)acetamide
CID 7772461
2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)-N-(3-phenylpropyl)acetamide
CID 4810193
2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylacetamide
CID 7772282
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 7771594
2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41113491
N-cyclopropyl-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772252
2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide
CID 112777295
2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)-N-(2-phenylethyl)acetamide
CID 18074180
N-benzyl-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-propan-2-ylacetamide
CID 7771752
2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9456729
N-(3-phenylpropyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 175667222
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide
CID 7919395

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide (CID 7772467) is 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide is O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)NCCCc1ccccc1.
What is the InChIKey of 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is PJTRWZOCHNYKCR-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-18(22-12-5-8-15-6-2-1-3-7-15)14-24-19(26)21(23-20(24)27)11-4-9-17-16(21)10-13-28-17/h1-3,6-7,10,13H,4-5,8-9,11-12,14H2,(H,22,25)(H,23,27)/t21-/m1/s1.
What are the key properties of 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide?
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 7772467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).