butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate

C22H24N3O5S+ — CID 53293396

IUPACbutyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCSc2c(=O)o[nH][n+]2-c2ccccc2)cc1
InChIInChI=1S/C22H23N3O5S/c1-2-3-14-29-21(27)16-9-11-17(12-10-16)23-19(26)13-15-31-20-22(28)30-24-25(20)18-7-5-4-6-8-18/h4-12H,2-3,13-15H2,1H3,(H-,23,24,26,27,28)/p+1
InChIKeyJBXFEXZZJMKYJM-UHFFFAOYSA-O
MW442.52 g/mol
LogP3.32
Rot. Bonds10

About butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate

butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate (PubChem CID 53293396) has the molecular formula C22H24N3O5S+ and a molecular weight of 442.52 g/mol. Its IUPAC name is butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate
PubChem CID53293396
Molecular FormulaC22H24N3O5S+
Molecular Weight442.52 g/mol
Exact Mass442.14
IUPAC Namebutyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCSc2c(=O)o[nH][n+]2-c2ccccc2)cc1
InChIInChI=1S/C22H23N3O5S/c1-2-3-14-29-21(27)16-9-11-17(12-10-16)23-19(26)13-15-31-20-22(28)30-24-25(20)18-7-5-4-6-8-18/h4-12H,2-3,13-15H2,1H3,(H-,23,24,26,27,28)/p+1
InChIKeyJBXFEXZZJMKYJM-UHFFFAOYSA-O
XLogP3.32
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 53293580
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 7927019
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 53291510
butyl 4-(decanoylamino)benzoate
CID 3404776
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 108808160
butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate
CID 27844184
butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 53296316
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate?
The IUPAC name of butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate (CID 53293396) is butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate?
The canonical SMILES for butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CCSc2c(=O)o[nH][n+]2-c2ccccc2)cc1.
What is the InChIKey of butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate?
The InChIKey is JBXFEXZZJMKYJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N3O5S/c1-2-3-14-29-21(27)16-9-11-17(12-10-16)23-19(26)13-15-31-20-22(28)30-24-25(20)18-7-5-4-6-8-18/h4-12H,2-3,13-15H2,1H3,(H-,23,24,26,27,28)/p+1.
What are the key properties of butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate?
butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate has a molecular weight of 442.52 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 53293396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).