2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

C21H21N3O4S — CID 23968051

IUPAC2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESCN1C(=O)C(CC(=O)Nc2ccccc2)N(CCc2ccc3c(c2)OCO3)C1=S
InChIInChI=1S/C21H21N3O4S/c1-23-20(26)16(12-19(25)22-15-5-3-2-4-6-15)24(21(23)29)10-9-14-7-8-17-18(11-14)28-13-27-17/h2-8,11,16H,9-10,12-13H2,1H3,(H,22,25)
InChIKeyMMBWFYNGNLYKOZ-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.41
Rot. Bonds6

About 2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (PubChem CID 23968051) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
PubChem CID23968051
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESCN1C(=O)C(CC(=O)Nc2ccccc2)N(CCc2ccc3c(c2)OCO3)C1=S
InChIInChI=1S/C21H21N3O4S/c1-23-20(26)16(12-19(25)22-15-5-3-2-4-6-15)24(21(23)29)10-9-14-7-8-17-18(11-14)28-13-27-17/h2-8,11,16H,9-10,12-13H2,1H3,(H,22,25)
InChIKeyMMBWFYNGNLYKOZ-UHFFFAOYSA-N
XLogP2.41
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 1141372
2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4148396
2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 3837639
ethyl 4-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4188296
2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide
CID 4067568
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-phenylacetamide
CID 2979255
N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3756271
2-(3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)-N-(4-fluorophenyl)acetamide
CID 2892579
methyl 4-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 2949727
2-[5-oxo-1-(2-phenylethyl)-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 5107080
ethyl 4-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 4619865
2-[1-ethyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4669968

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (CID 23968051) is 2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is CN1C(=O)C(CC(=O)Nc2ccccc2)N(CCc2ccc3c(c2)OCO3)C1=S.
What is the InChIKey of 2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The InChIKey is MMBWFYNGNLYKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-23-20(26)16(12-19(25)22-15-5-3-2-4-6-15)24(21(23)29)10-9-14-7-8-17-18(11-14)28-13-27-17/h2-8,11,16H,9-10,12-13H2,1H3,(H,22,25).
What are the key properties of 2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide has a molecular weight of 411.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 23968051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).