2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide

C21H22N4O4S — CID 1440866

IUPAC2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C21H22N4O4S/c1-24(2)20(27)11-25-16-6-4-3-5-15(16)23-21(25)30-12-19(26)22-10-14-7-8-17-18(9-14)29-13-28-17/h3-9H,10-13H2,1-2H3,(H,22,26)
InChIKeyCXUOGIAFQFTIHG-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.26
Rot. Bonds7

About 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide

2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide (PubChem CID 1440866) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide
PubChem CID1440866
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C21H22N4O4S/c1-24(2)20(27)11-25-16-6-4-3-5-15(16)23-21(25)30-12-19(26)22-10-14-7-8-17-18(9-14)29-13-28-17/h3-9H,10-13H2,1-2H3,(H,22,26)
InChIKeyCXUOGIAFQFTIHG-UHFFFAOYSA-N
XLogP2.26
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 1273164
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CID 937788
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4790685
2-[1-[2-(3-Methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide
CID 720871
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 1205147
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 1505274
2-{2-[2-(2-Methoxy-phenoxy)-ethylsulfanyl]-benzoimidazol-1-yl}-acetamide
CID 2772680
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 5344463
2-[(1-ethyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]acetohydrazide
CID 135517139
N-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1H-benzimidazol-2-amine
CID 3116461
2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide
CID 11596038
N-Benzo[1,3]dioxol-5-ylmethyl-2-{1-[2-(2,6-dimethyl-piperidin-1-yl)-2-oxo-ethyl]-1H-benzoimidazol-2-ylsulfanyl}-acetamide
CID 649715

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide (CID 1440866) is 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21.
What is the InChIKey of 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is CXUOGIAFQFTIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-24(2)20(27)11-25-16-6-4-3-5-15(16)23-21(25)30-12-19(26)22-10-14-7-8-17-18(9-14)29-13-28-17/h3-9H,10-13H2,1-2H3,(H,22,26).
What are the key properties of 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide?
2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 426.50 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 1440866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).