N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide

C24H20N4O6S — CID 4790685

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C24H20N4O6S/c1-32-20-5-3-2-4-19(20)27-18-8-7-16(28(30)31)11-17(18)26-24(27)35-13-23(29)25-12-15-6-9-21-22(10-15)34-14-33-21/h2-11H,12-14H2,1H3,(H,25,29)
InChIKeyGOBAYTGBJGSKNZ-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.08
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide (PubChem CID 4790685) has the molecular formula C24H20N4O6S and a molecular weight of 492.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
PubChem CID4790685
Molecular FormulaC24H20N4O6S
Molecular Weight492.51 g/mol
Exact Mass492.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C24H20N4O6S/c1-32-20-5-3-2-4-19(20)27-18-8-7-16(28(30)31)11-17(18)26-24(27)35-13-23(29)25-12-15-6-9-21-22(10-15)34-14-33-21/h2-11H,12-14H2,1H3,(H,25,29)
InChIKeyGOBAYTGBJGSKNZ-UHFFFAOYSA-N
XLogP4.08
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 1505274
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
N-Benzo[1,3]dioxol-5-ylmethyl-2-[1-(2-oxo-2-pyrrolidin-1-yl-ethyl)-1H-benzoimidazol-2-ylsulfanyl]-acetamide
CID 650857
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide
CID 3892998
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 4882774
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide
CID 15945323
2-(2-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methylsulfanyl}-benzoimidazol-1-yl)-N,N-dimethyl-acetamide
CID 1440866
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 7043395
2-(2-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methylsulfanyl}-benzoimidazol-1-yl)-N,N-diisopropyl-acetamide
CID 1440862
2-[4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 4155717
Methylenedioxynitazene
CID 172871845
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3437866

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide (CID 4790685) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide is COc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The InChIKey is GOBAYTGBJGSKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6S/c1-32-20-5-3-2-4-19(20)27-18-8-7-16(28(30)31)11-17(18)26-24(27)35-13-23(29)25-12-15-6-9-21-22(10-15)34-14-33-21/h2-11H,12-14H2,1H3,(H,25,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide has a molecular weight of 492.51 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 4790685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).