2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

C27H27N3O4S — CID 41015659

IUPAC2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CN2C(=S)N(Cc3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27N3O4S/c1-33-22-12-8-20(9-13-22)17-29-24(16-25(31)28-21-10-14-23(34-2)15-11-21)26(32)30(27(29)35)18-19-6-4-3-5-7-19/h3-15,24H,16-18H2,1-2H3,(H,28,31)/t24-/m1/s1
InChIKeyTXWUDGQMWRWINR-XMMPIXPASA-N
MW489.60 g/mol
LogP4.23
Rot. Bonds9

About 2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 41015659) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID41015659
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CN2C(=S)N(Cc3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27N3O4S/c1-33-22-12-8-20(9-13-22)17-29-24(16-25(31)28-21-10-14-23(34-2)15-11-21)26(32)30(27(29)35)18-19-6-4-3-5-7-19/h3-15,24H,16-18H2,1-2H3,(H,28,31)/t24-/m1/s1
InChIKeyTXWUDGQMWRWINR-XMMPIXPASA-N
XLogP4.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4531717
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-[(4R)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 40807784
methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4140240
N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 1389904
2-[1-benzyl-3-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 3822543
N-(4-methoxyphenyl)-2-[(4S)-5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 40783351
N-(4-fluorophenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 1347932
2-[3-[(4-fluorophenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3750214
methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2892399
ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 92907480

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 41015659) is 2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(CN2C(=S)N(Cc3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is TXWUDGQMWRWINR-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-33-22-12-8-20(9-13-22)17-29-24(16-25(31)28-21-10-14-23(34-2)15-11-21)26(32)30(27(29)35)18-19-6-4-3-5-7-19/h3-15,24H,16-18H2,1-2H3,(H,28,31)/t24-/m1/s1.
What are the key properties of 2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 489.60 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 41015659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).