N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide

C13H18N2O3S — CID 134064800

IUPACN-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
SMILESCN(C)CCSCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3S/c1-15(2)5-6-19-8-13(16)14-10-3-4-11-12(7-10)18-9-17-11/h3-4,7H,5-6,8-9H2,1-2H3,(H,14,16)
InChIKeyYHNSTIOLHWBQLX-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.65
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide (PubChem CID 134064800) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
PubChem CID134064800
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
SMILESCN(C)CCSCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3S/c1-15(2)5-6-19-8-13(16)14-10-3-4-11-12(7-10)18-9-17-11/h3-4,7H,5-6,8-9H2,1-2H3,(H,14,16)
InChIKeyYHNSTIOLHWBQLX-UHFFFAOYSA-N
XLogP1.65
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpropanoate
CID 8785432
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetamide
CID 108994545
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 28771218
N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide
CID 4794988
2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 31848144
N-(1,3-benzodioxol-5-yl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 8892824
N-(1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)propylamino]propanamide
CID 109017161
2-[2-(dimethylamino)ethylsulfanyl]-N-(3-fluorophenyl)acetamide
CID 134064922
N-(1,3-benzodioxol-5-yl)-3-[2-(dimethylamino)ethyl-methylsulfonylamino]propanamide
CID 113138212
N-(1,3-benzodioxol-5-yl)-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylacetamide
CID 9457994
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide (CID 134064800) is N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide is CN(C)CCSCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide?
The InChIKey is YHNSTIOLHWBQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-15(2)5-6-19-8-13(16)14-10-3-4-11-12(7-10)18-9-17-11/h3-4,7H,5-6,8-9H2,1-2H3,(H,14,16).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide has a molecular weight of 282.37 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide is sourced from PubChem (CID 134064800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).