2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

C25H29N3O3S — CID 125117891

IUPAC2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CC2CCCCC2)cc1
InChIInChI=1S/C25H29N3O3S/c1-31-21-14-12-19(13-15-21)26-23(29)16-22-24(30)28(20-10-6-3-7-11-20)25(32)27(22)17-18-8-4-2-5-9-18/h3,6-7,10-15,18,22H,2,4-5,8-9,16-17H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyWGXYFPGUZCBODR-QFIPXVFZSA-N
MW451.59 g/mol
LogP4.61
Rot. Bonds7

About 2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 125117891) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID125117891
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CC2CCCCC2)cc1
InChIInChI=1S/C25H29N3O3S/c1-31-21-14-12-19(13-15-21)26-23(29)16-22-24(30)28(20-10-6-3-7-11-20)25(32)27(22)17-18-8-4-2-5-9-18/h3,6-7,10-15,18,22H,2,4-5,8-9,16-17H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyWGXYFPGUZCBODR-QFIPXVFZSA-N
XLogP4.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.61
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

N-(4-methoxyphenyl)-2-[(4R)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 40807784
N-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-[(1-propylpiperidin-4-yl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 4920105
N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3140278
2-[3-[(4-fluorophenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3750214
N-(4-fluorophenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 1347932
methyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2892719
N-(4-methoxyphenyl)-2-[(4S)-5-oxo-3-[(3S)-2-oxoazepan-3-yl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 30239234
N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 2951542
N-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3844987
N-(4-chlorophenyl)-2-[(4S)-1-(4-methoxyphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 28776817
N-(4-methoxyphenyl)-2-[(4R)-1-(3-methoxyphenyl)-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 92654433
N-(4-ethoxyphenyl)-2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetamide
CID 5093361

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 125117891) is 2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CC2CCCCC2)cc1.
What is the InChIKey of 2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is WGXYFPGUZCBODR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-31-21-14-12-19(13-15-21)26-23(29)16-22-24(30)28(20-10-6-3-7-11-20)25(32)27(22)17-18-8-4-2-5-9-18/h3,6-7,10-15,18,22H,2,4-5,8-9,16-17H2,1H3,(H,26,29)/t22-/m0/s1.
What are the key properties of 2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 451.59 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-(cyclohexylmethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 125117891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).