3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide

C17H23NO3S — CID 94101635

IUPAC3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCCSC1CCCC1
InChIInChI=1S/C17H23NO3S/c19-17(18-9-10-22-14-3-1-2-4-14)8-6-13-5-7-15-16(11-13)21-12-20-15/h5,7,11,14H,1-4,6,8-10,12H2,(H,18,19)
InChIKeyAJUQSDQKGOYYLZ-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.14
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide

3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide (PubChem CID 94101635) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide
PubChem CID94101635
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCCSC1CCCC1
InChIInChI=1S/C17H23NO3S/c19-17(18-9-10-22-14-3-1-2-4-14)8-6-13-5-7-15-16(11-13)21-12-20-15/h5,7,11,14H,1-4,6,8-10,12H2,(H,18,19)
InChIKeyAJUQSDQKGOYYLZ-UHFFFAOYSA-N
XLogP3.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide 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

N-(3-cyclopentylpropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944237
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 104956680
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid
CID 107834218
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxypentyl)propanamide
CID 107300178
N-(2-cyclopentylsulfanylethyl)-2-(3,4-dimethylphenyl)acetamide
CID 100660183
3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide
CID 62520472
3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
CID 46521646
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 110787903
3-(1,3-benzodioxol-5-yl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]propanamide
CID 91954466

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide (CID 94101635) is 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide is O=C(CCc1ccc2c(c1)OCO2)NCCSC1CCCC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide?
The InChIKey is AJUQSDQKGOYYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c19-17(18-9-10-22-14-3-1-2-4-14)8-6-13-5-7-15-16(11-13)21-12-20-15/h5,7,11,14H,1-4,6,8-10,12H2,(H,18,19).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide?
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide has a molecular weight of 321.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide is sourced from PubChem (CID 94101635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).