2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

C21H21N3O5S — CID 3141141

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21N3O5S/c1-23-20(26)16(10-19(25)22-14-4-6-15(27-2)7-5-14)24(21(23)30)11-13-3-8-17-18(9-13)29-12-28-17/h3-9,16H,10-12H2,1-2H3,(H,22,25)
InChIKeyUCYGVGOOEWLNOX-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.38
Rot. Bonds6

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3141141) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID3141141
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21N3O5S/c1-23-20(26)16(10-19(25)22-14-4-6-15(27-2)7-5-14)24(21(23)30)11-13-3-8-17-18(9-13)29-12-28-17/h3-9,16H,10-12H2,1-2H3,(H,22,25)
InChIKeyUCYGVGOOEWLNOX-UHFFFAOYSA-N
XLogP2.38
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 3141141) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is UCYGVGOOEWLNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-23-20(26)16(10-19(25)22-14-4-6-15(27-2)7-5-14)24(21(23)30)11-13-3-8-17-18(9-13)29-12-28-17/h3-9,16H,10-12H2,1-2H3,(H,22,25).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 427.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3141141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).