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

C21H24N4O3S — CID 4920708

IUPACN-ethyl-2-[1-(4-methoxyphenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCCNC(=O)CC1C(=O)N(c2ccc(OC)cc2)C(=S)N1CCc1ccncc1
InChIInChI=1S/C21H24N4O3S/c1-3-23-19(26)14-18-20(27)25(16-4-6-17(28-2)7-5-16)21(29)24(18)13-10-15-8-11-22-12-9-15/h4-9,11-12,18H,3,10,13-14H2,1-2H3,(H,23,26)
InChIKeyOEQBALMCXUFGNA-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.16
Rot. Bonds8

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

N-ethyl-2-[1-(4-methoxyphenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 4920708) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-ethyl-2-[1-(4-methoxyphenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[1-(4-methoxyphenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
PubChem CID4920708
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-ethyl-2-[1-(4-methoxyphenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCCNC(=O)CC1C(=O)N(c2ccc(OC)cc2)C(=S)N1CCc1ccncc1
InChIInChI=1S/C21H24N4O3S/c1-3-23-19(26)14-18-20(27)25(16-4-6-17(28-2)7-5-16)21(29)24(18)13-10-15-8-11-22-12-9-15/h4-9,11-12,18H,3,10,13-14H2,1-2H3,(H,23,26)
InChIKeyOEQBALMCXUFGNA-UHFFFAOYSA-N
XLogP2.16
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.16
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 N-ethyl-2-[1-(4-methoxyphenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
The IUPAC name of N-ethyl-2-[1-(4-methoxyphenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 4920708) is N-ethyl-2-[1-(4-methoxyphenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[1-(4-methoxyphenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
The canonical SMILES for N-ethyl-2-[1-(4-methoxyphenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide is CCNC(=O)CC1C(=O)N(c2ccc(OC)cc2)C(=S)N1CCc1ccncc1.
What is the InChIKey of N-ethyl-2-[1-(4-methoxyphenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
The InChIKey is OEQBALMCXUFGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-3-23-19(26)14-18-20(27)25(16-4-6-17(28-2)7-5-16)21(29)24(18)13-10-15-8-11-22-12-9-15/h4-9,11-12,18H,3,10,13-14H2,1-2H3,(H,23,26).
What are the key properties of N-ethyl-2-[1-(4-methoxyphenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
N-ethyl-2-[1-(4-methoxyphenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[1-(4-methoxyphenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 4920708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).