2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

C27H27N3O4S — CID 2936820

IUPAC2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESCOc1ccc(CN2C(=S)N(Cc3ccccc3)C(=O)C2CC(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-33-23-14-13-20(15-24(23)34-2)18-29-22(16-25(31)28-21-11-7-4-8-12-21)26(32)30(27(29)35)17-19-9-5-3-6-10-19/h3-15,22H,16-18H2,1-2H3,(H,28,31)
InChIKeyBOWLXOQFQWMGJO-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.23
Rot. Bonds9

About 2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (PubChem CID 2936820) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
PubChem CID2936820
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESCOc1ccc(CN2C(=S)N(Cc3ccccc3)C(=O)C2CC(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-33-23-14-13-20(15-24(23)34-2)18-29-22(16-25(31)28-21-11-7-4-8-12-21)26(32)30(27(29)35)17-19-9-5-3-6-10-19/h3-15,22H,16-18H2,1-2H3,(H,28,31)
InChIKeyBOWLXOQFQWMGJO-UHFFFAOYSA-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

3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-phenylpyrrolidine-2,5-dione
CID 3679102
2-(3-(3,4-Dimethoxyphenethyl)-5-oxo-1-phenyl-2-thioxoimidazolidin-4-yl)acetic acid
CID 16394802
N-[1-(4-ethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N'-ethyl-N-(4-methoxybenzyl)thiourea
CID 2869020
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2891286
N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 2892595
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2920590
N-(3-chlorophenyl)-2-[3-(3,4-dimethoxybenzyl)-1-ethyl-5-oxo-2-thioxoimidazolidin-4-yl]acetamide
CID 2936210
Ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 2936792
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3140567
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3141141
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
CID 3238981
2-[3-(3,4-dimethoxybenzyl)-1-ethyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3703260

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (CID 2936820) is 2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is COc1ccc(CN2C(=S)N(Cc3ccccc3)C(=O)C2CC(=O)Nc2ccccc2)cc1OC.
What is the InChIKey of 2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The InChIKey is BOWLXOQFQWMGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-33-23-14-13-20(15-24(23)34-2)18-29-22(16-25(31)28-21-11-7-4-8-12-21)26(32)30(27(29)35)17-19-9-5-3-6-10-19/h3-15,22H,16-18H2,1-2H3,(H,28,31).
What are the key properties of 2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide 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-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 2936820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).