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

C22H23N3O5S — CID 3140567

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc3c(c2)OCO3)C1=S
InChIInChI=1S/C22H23N3O5S/c1-3-24-21(27)17(11-20(26)23-15-5-7-16(28-2)8-6-15)25(22(24)31)12-14-4-9-18-19(10-14)30-13-29-18/h4-10,17H,3,11-13H2,1-2H3,(H,23,26)
InChIKeyLWCXHMDYZMMVSV-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.77
Rot. Bonds7

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

2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3140567) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID3140567
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc3c(c2)OCO3)C1=S
InChIInChI=1S/C22H23N3O5S/c1-3-24-21(27)17(11-20(26)23-15-5-7-16(28-2)8-6-15)25(22(24)31)12-14-4-9-18-19(10-14)30-13-29-18/h4-10,17H,3,11-13H2,1-2H3,(H,23,26)
InChIKeyLWCXHMDYZMMVSV-UHFFFAOYSA-N
XLogP2.77
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.77
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-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 3140567) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc3c(c2)OCO3)C1=S.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is LWCXHMDYZMMVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-3-24-21(27)17(11-20(26)23-15-5-7-16(28-2)8-6-15)25(22(24)31)12-14-4-9-18-19(10-14)30-13-29-18/h4-10,17H,3,11-13H2,1-2H3,(H,23,26).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 441.51 g/mol, XLogP of 2.77, 7 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-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3140567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).