2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide

C23H25N3O4S — CID 4820905

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
SMILESCC(C)Cc1ccc(C(C)NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C23H25N3O4S/c1-14(2)10-16-4-6-17(7-5-16)15(3)24-21(27)12-31-23-26-25-22(30-23)18-8-9-19-20(11-18)29-13-28-19/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,24,27)
InChIKeyXBOBIDYXTSXTDO-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.63
Rot. Bonds8

About 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide (PubChem CID 4820905) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
PubChem CID4820905
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
SMILESCC(C)Cc1ccc(C(C)NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C23H25N3O4S/c1-14(2)10-16-4-6-17(7-5-16)15(3)24-21(27)12-31-23-26-25-22(30-23)18-8-9-19-20(11-18)29-13-28-19/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,24,27)
InChIKeyXBOBIDYXTSXTDO-UHFFFAOYSA-N
XLogP4.63
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide 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

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7457667
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 9361809
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7857288
N'-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetohydrazide
CID 9361749
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 18194198
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 7376830
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 2595432
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2699865
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2611280
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7794321
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41193135
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2595437

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide (CID 4820905) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide is CC(C)Cc1ccc(C(C)NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
The InChIKey is XBOBIDYXTSXTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-14(2)10-16-4-6-17(7-5-16)15(3)24-21(27)12-31-23-26-25-22(30-23)18-8-9-19-20(11-18)29-13-28-19/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,24,27).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 4820905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).