5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide

C18H23N3O9S — CID 123501135

IUPAC5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide
SMILESO=Cc1ccc(C=O)c(OOOOOONC(=O)CCCCC2SCC3NCNC32)c1
InChIInChI=1S/C18H23N3O9S/c22-8-12-5-6-13(9-23)15(7-12)25-27-29-30-28-26-21-17(24)4-2-1-3-16-18-14(10-31-16)19-11-20-18/h5-9,14,16,18-20H,1-4,10-11H2,(H,21,24)
InChIKeyXABZRLZMAHAPCG-UHFFFAOYSA-N
MW457.46 g/mol
LogP0.94
Rot. Bonds14

About 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide

5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide (PubChem CID 123501135) has the molecular formula C18H23N3O9S and a molecular weight of 457.46 g/mol. Its IUPAC name is 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide.

Molecular Properties

Compound Name5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide
PubChem CID123501135
Molecular FormulaC18H23N3O9S
Molecular Weight457.46 g/mol
Exact Mass457.12
IUPAC Name5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide
SMILESO=Cc1ccc(C=O)c(OOOOOONC(=O)CCCCC2SCC3NCNC32)c1
InChIInChI=1S/C18H23N3O9S/c22-8-12-5-6-13(9-23)15(7-12)25-27-29-30-28-26-21-17(24)4-2-1-3-16-18-14(10-31-16)19-11-20-18/h5-9,14,16,18-20H,1-4,10-11H2,(H,21,24)
InChIKeyXABZRLZMAHAPCG-UHFFFAOYSA-N
XLogP0.94
TPSA142.68 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 123301492
N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide
CID 102519707
N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide
CID 102410439
2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde
CID 58481224
(2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate
CID 142031078
N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
N-[3-[2,2-dimethyl-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]-2,2-dimethylpropyl]-4-formylbenzamide
CID 91128561
6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide
CID 159511362
(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoic acid
CID 90687858
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-aminophenyl)pentanamide
CID 139783405
N-(1-hydroxy-3-oxobutan-2-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58747045
sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 24899065

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide?
The IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide (CID 123501135) is 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide.
What is the SMILES notation for 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide?
The canonical SMILES for 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide is O=Cc1ccc(C=O)c(OOOOOONC(=O)CCCCC2SCC3NCNC32)c1.
What is the InChIKey of 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide?
The InChIKey is XABZRLZMAHAPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O9S/c22-8-12-5-6-13(9-23)15(7-12)25-27-29-30-28-26-21-17(24)4-2-1-3-16-18-14(10-31-16)19-11-20-18/h5-9,14,16,18-20H,1-4,10-11H2,(H,21,24).
What are the key properties of 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide?
5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide has a molecular weight of 457.46 g/mol, XLogP of 0.94, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2,5-diformylphenyl)peroxyperoxyperoxypentanamide is sourced from PubChem (CID 123501135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).