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

C22H22N4O4S — CID 653419

IUPACN-(1,3-benzodioxol-5-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N4O4S/c27-20(23-15-7-8-18-19(11-15)30-14-29-18)13-31-22-24-16-5-1-2-6-17(16)26(22)12-21(28)25-9-3-4-10-25/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,23,27)
InChIKeyCPGZQYWUMZPUBN-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.12
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 653419) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID653419
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N4O4S/c27-20(23-15-7-8-18-19(11-15)30-14-29-18)13-31-22-24-16-5-1-2-6-17(16)26(22)12-21(28)25-9-3-4-10-25/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,23,27)
InChIKeyCPGZQYWUMZPUBN-UHFFFAOYSA-N
XLogP3.12
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide (CID 653419) is N-(1,3-benzodioxol-5-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is CPGZQYWUMZPUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-20(23-15-7-8-18-19(11-15)30-14-29-18)13-31-22-24-16-5-1-2-6-17(16)26(22)12-21(28)25-9-3-4-10-25/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 438.51 g/mol, XLogP of 3.12, 6 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-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 653419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).