N-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide

C22H24N4O3S — CID 4918707

IUPACN-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccc(OCC)cc2)N(Cc2ccccn2)C1=S
InChIInChI=1S/C22H24N4O3S/c1-3-13-25-21(28)19(26(22(25)30)15-17-7-5-6-12-23-17)14-20(27)24-16-8-10-18(11-9-16)29-4-2/h3,5-12,19H,1,4,13-15H2,2H3,(H,24,27)
InChIKeyBQAWXEJEDKTFMB-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.99
Rot. Bonds9

About N-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 4918707) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
PubChem CID4918707
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccc(OCC)cc2)N(Cc2ccccn2)C1=S
InChIInChI=1S/C22H24N4O3S/c1-3-13-25-21(28)19(26(22(25)30)15-17-7-5-6-12-23-17)14-20(27)24-16-8-10-18(11-9-16)29-4-2/h3,5-12,19H,1,4,13-15H2,2H3,(H,24,27)
InChIKeyBQAWXEJEDKTFMB-UHFFFAOYSA-N
XLogP2.99
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 2936934
1-(4-Ethoxyphenyl)-3-(pyridin-2-ylmethyl)urea
CID 6465574
1-(4-ethoxyphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 6494486
2-{1-(4-chlorophenyl)-5-oxo-3-[2-(pyridin-2-yl)ethyl]-2-thioxoimidazolidin-4-yl}-N-(4-methoxyphenyl)acetamide
CID 3801644
N-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(4-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]acetamide
CID 2936303
2-[1-benzyl-5-oxo-3-(3-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide
CID 2949800
2-[2,5-dioxo-1-phenyl-3-(2-pyridinylmethyl)-4-imidazolidinyl]-N-(4-ethoxyphenyl)acetamide
CID 2962731
N-[(2-Methoxy-ethylcarbamoyl)-methyl]-N-(4-methoxy-phenyl)-N'-pyridin-2-yl-succinamide
CID 3205197
N-(4-Butoxy-phenyl)-N-[(2-methoxy-ethylcarbamoyl)-methyl]-N'-pyridin-2-yl-succinamide
CID 3205208
N-(4-ethoxyphenyl)-3-(1H-pyrrol-1-yl)propanamide
CID 3240577
4-Dimethylamino-1-[(4-ethoxy-phenylcarbamoyl)-methyl]-pyridinium
CID 12004718
2-[1-(4-Chlorophenyl)-2,5-dioxo-3-[2-(pyridin-4-YL)ethyl]imidazolidin-4-YL]-N-(4-propoxyphenyl)acetamide
CID 16022114

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 4918707) is N-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide is C=CCN1C(=O)C(CC(=O)Nc2ccc(OCC)cc2)N(Cc2ccccn2)C1=S.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
The InChIKey is BQAWXEJEDKTFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-3-13-25-21(28)19(26(22(25)30)15-17-7-5-6-12-23-17)14-20(27)24-16-8-10-18(11-9-16)29-4-2/h3,5-12,19H,1,4,13-15H2,2H3,(H,24,27).
What are the key properties of N-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
N-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 424.53 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 4918707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).