5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one

C26H38N4O5S2 — CID 22562462

IUPAC5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCCS(=O)(=O)N1CCN(CCCCCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1
InChIInChI=1S/C26H38N4O5S2/c1-4-17-37(33,34)28-15-13-27(14-16-28)11-7-5-6-8-12-29-25(36)30(24(32)26(29,2)3)21-9-10-22-20(18-21)19-35-23(22)31/h9-10,18H,4-8,11-17,19H2,1-3H3
InChIKeyZXHYTSRQLSDKMS-UHFFFAOYSA-N
MW550.75 g/mol
LogP2.99
Rot. Bonds11

About 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one

5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 22562462) has the molecular formula C26H38N4O5S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID22562462
Molecular FormulaC26H38N4O5S2
Molecular Weight550.75 g/mol
Exact Mass550.23
IUPAC Name5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCCS(=O)(=O)N1CCN(CCCCCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1
InChIInChI=1S/C26H38N4O5S2/c1-4-17-37(33,34)28-15-13-27(14-16-28)11-7-5-6-8-12-29-25(36)30(24(32)26(29,2)3)21-9-10-22-20(18-21)19-35-23(22)31/h9-10,18H,4-8,11-17,19H2,1-3H3
InChIKeyZXHYTSRQLSDKMS-UHFFFAOYSA-N
XLogP2.99
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.75
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one (CID 22562462) is 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one is CCCS(=O)(=O)N1CCN(CCCCCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1.
What is the InChIKey of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZXHYTSRQLSDKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5S2/c1-4-17-37(33,34)28-15-13-27(14-16-28)11-7-5-6-8-12-29-25(36)30(24(32)26(29,2)3)21-9-10-22-20(18-21)19-35-23(22)31/h9-10,18H,4-8,11-17,19H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one?
5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 550.75 g/mol, XLogP of 2.99, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 22562462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).