N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide

C23H24N4O4S — CID 650857

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N4O4S/c28-21(24-12-16-7-8-19-20(11-16)31-15-30-19)14-32-23-25-17-5-1-2-6-18(17)27(23)13-22(29)26-9-3-4-10-26/h1-2,5-8,11H,3-4,9-10,12-15H2,(H,24,28)
InChIKeyBJQISGFBVWNWAR-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.80
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 650857) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID650857
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N4O4S/c28-21(24-12-16-7-8-19-20(11-16)31-15-30-19)14-32-23-25-17-5-1-2-6-18(17)27(23)13-22(29)26-9-3-4-10-26/h1-2,5-8,11H,3-4,9-10,12-15H2,(H,24,28)
InChIKeyBJQISGFBVWNWAR-UHFFFAOYSA-N
XLogP2.80
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.80
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
N-(3,4-dimethoxybenzyl)-1-ethyl-1H-benzimidazol-2-amine
CID 937788
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4790685
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 1505274
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 5344463
N-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1H-benzimidazol-2-amine
CID 3116461
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide
CID 11582528
2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide
CID 11596038
2-(1,3-Benzodioxol-5-ylmethylamino)-1-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone
CID 11596934
4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-N-phenyl-1H-imidazole-2-carboxamide
CID 136042367
4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-N-propyl-1H-imidazole-2-carboxamide
CID 136042368
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 N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide (CID 650857) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is BJQISGFBVWNWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c28-21(24-12-16-7-8-19-20(11-16)31-15-30-19)14-32-23-25-17-5-1-2-6-18(17)27(23)13-22(29)26-9-3-4-10-26/h1-2,5-8,11H,3-4,9-10,12-15H2,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 452.54 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 650857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).