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

C20H22N4O3S — CID 2936988

IUPAC2-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2cccnc2)C1=S
InChIInChI=1S/C20H22N4O3S/c1-3-23-19(26)17(24(20(23)28)13-14-5-4-10-21-12-14)11-18(25)22-15-6-8-16(27-2)9-7-15/h4-10,12,17H,3,11,13H2,1-2H3,(H,22,25)
InChIKeyXBWYZBGGJKWPNL-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.44
Rot. Bonds7

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

2-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 2936988) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID2936988
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2cccnc2)C1=S
InChIInChI=1S/C20H22N4O3S/c1-3-23-19(26)17(24(20(23)28)13-14-5-4-10-21-12-14)11-18(25)22-15-6-8-16(27-2)9-7-15/h4-10,12,17H,3,11,13H2,1-2H3,(H,22,25)
InChIKeyXBWYZBGGJKWPNL-UHFFFAOYSA-N
XLogP2.44
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 2936988) is 2-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2cccnc2)C1=S.
What is the InChIKey of 2-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is XBWYZBGGJKWPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-3-23-19(26)17(24(20(23)28)13-14-5-4-10-21-12-14)11-18(25)22-15-6-8-16(27-2)9-7-15/h4-10,12,17H,3,11,13H2,1-2H3,(H,22,25).
What are the key properties of 2-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
2-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 398.49 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2936988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).