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

C25H24N4O3S — CID 2949800

IUPAC2-[1-benzyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccnc2)cc1
InChIInChI=1S/C25H24N4O3S/c1-32-21-11-9-20(10-12-21)27-23(30)14-22-24(31)29(16-18-6-3-2-4-7-18)25(33)28(22)17-19-8-5-13-26-15-19/h2-13,15,22H,14,16-17H2,1H3,(H,27,30)
InChIKeyROJINHVCDWTIDP-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.62
Rot. Bonds8

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

2-[1-benzyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 2949800) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[1-benzyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-benzyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID2949800
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name2-[1-benzyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccnc2)cc1
InChIInChI=1S/C25H24N4O3S/c1-32-21-11-9-20(10-12-21)27-23(30)14-22-24(31)29(16-18-6-3-2-4-7-18)25(33)28(22)17-19-8-5-13-26-15-19/h2-13,15,22H,14,16-17H2,1H3,(H,27,30)
InChIKeyROJINHVCDWTIDP-UHFFFAOYSA-N
XLogP3.62
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.62
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 2-[1-benzyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[1-benzyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 2949800) is 2-[1-benzyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-benzyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1-benzyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccnc2)cc1.
What is the InChIKey of 2-[1-benzyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is ROJINHVCDWTIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-32-21-11-9-20(10-12-21)27-23(30)14-22-24(31)29(16-18-6-3-2-4-7-18)25(33)28(22)17-19-8-5-13-26-15-19/h2-13,15,22H,14,16-17H2,1H3,(H,27,30).
What are the key properties of 2-[1-benzyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
2-[1-benzyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 460.56 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2949800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).