2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

C27H27N3O3S — CID 4531717

IUPAC2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESCOc1ccc(CN2C(=S)N(CCc3ccccc3)C(=O)C2CC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C27H27N3O3S/c1-33-23-14-12-21(13-15-23)19-30-24(18-25(31)28-22-10-6-3-7-11-22)26(32)29(27(30)34)17-16-20-8-4-2-5-9-20/h2-15,24H,16-19H2,1H3,(H,28,31)
InChIKeyZRIIJZLUFMLAMI-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.26
Rot. Bonds9

About 2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (PubChem CID 4531717) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
PubChem CID4531717
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESCOc1ccc(CN2C(=S)N(CCc3ccccc3)C(=O)C2CC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C27H27N3O3S/c1-33-23-14-12-21(13-15-23)19-30-24(18-25(31)28-22-10-6-3-7-11-22)26(32)29(27(30)34)17-16-20-8-4-2-5-9-20/h2-15,24H,16-19H2,1H3,(H,28,31)
InChIKeyZRIIJZLUFMLAMI-UHFFFAOYSA-N
XLogP4.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 40922337
2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 41015659
N-(4-methoxyphenyl)-2-[(4S)-5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 40783351
2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4047613
ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 92907480
2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4148396
ethyl 4-[[2-[(4S)-1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 92907478
N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 1389904
N-(4-methoxyphenyl)-2-[(4R)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 40807784
2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 3288725
2-[5-oxo-1-(2-phenylethyl)-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 5107080
ethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4138871

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (CID 4531717) is 2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is COc1ccc(CN2C(=S)N(CCc3ccccc3)C(=O)C2CC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The InChIKey is ZRIIJZLUFMLAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-33-23-14-12-21(13-15-23)19-30-24(18-25(31)28-22-10-6-3-7-11-22)26(32)29(27(30)34)17-16-20-8-4-2-5-9-20/h2-15,24H,16-19H2,1H3,(H,28,31).
What are the key properties of 2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide has a molecular weight of 473.60 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 4531717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).