(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

C19H19N3O7S2 — CID 55449486

IUPAC(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1noc(-c2cccs2)n1
InChIInChI=1S/C19H19N3O7S2/c23-18(28-12-17-21-19(29-22-17)16-3-2-10-30-16)4-1-7-20-31(24,25)13-5-6-14-15(11-13)27-9-8-26-14/h2-3,5-6,10-11,20H,1,4,7-9,12H2
InChIKeyUWFPEVAIYFIVKA-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.37
Rot. Bonds9

About (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (PubChem CID 55449486) has the molecular formula C19H19N3O7S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
PubChem CID55449486
Molecular FormulaC19H19N3O7S2
Molecular Weight465.51 g/mol
Exact Mass465.07
IUPAC Name(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1noc(-c2cccs2)n1
InChIInChI=1S/C19H19N3O7S2/c23-18(28-12-17-21-19(29-22-17)16-3-2-10-30-16)4-1-7-20-31(24,25)13-5-6-14-15(11-13)27-9-8-26-14/h2-3,5-6,10-11,20H,1,4,7-9,12H2
InChIKeyUWFPEVAIYFIVKA-UHFFFAOYSA-N
XLogP2.37
TPSA129.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55534243
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
(4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 34792752
(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 32831876
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55371090
(2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 35521413
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988319
2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322667
methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
CID 35521425
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55403187
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110323255
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110293472

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (CID 55449486) is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The canonical SMILES for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1noc(-c2cccs2)n1.
What is the InChIKey of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The InChIKey is UWFPEVAIYFIVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7S2/c23-18(28-12-17-21-19(29-22-17)16-3-2-10-30-16)4-1-7-20-31(24,25)13-5-6-14-15(11-13)27-9-8-26-14/h2-3,5-6,10-11,20H,1,4,7-9,12H2.
What are the key properties of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate has a molecular weight of 465.51 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is sourced from PubChem (CID 55449486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).