5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one

C26H38N4O5S2 — CID 22562719

IUPAC5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C26H38N4O5S2/c1-26(2)24(32)30(21-10-11-22-20(18-21)19-35-23(22)31)25(36)29(26)13-9-7-5-4-6-8-12-27-14-16-28(17-15-27)37(3,33)34/h10-11,18H,4-9,12-17,19H2,1-3H3
InChIKeyHGASYAOBYYXFHE-UHFFFAOYSA-N
MW550.75 g/mol
LogP2.99
Rot. Bonds11

About 5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one

5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 22562719) has the molecular formula C26H38N4O5S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID22562719
Molecular FormulaC26H38N4O5S2
Molecular Weight550.75 g/mol
Exact Mass550.23
IUPAC Name5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C26H38N4O5S2/c1-26(2)24(32)30(21-10-11-22-20(18-21)19-35-23(22)31)25(36)29(26)13-9-7-5-4-6-8-12-27-14-16-28(17-15-27)37(3,33)34/h10-11,18H,4-9,12-17,19H2,1-3H3
InChIKeyHGASYAOBYYXFHE-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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Related Compounds

5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
CID 22562583
5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[6-(4-propylsulfonylpiperazin-1-yl)hexyl]-2-sulfanylideneimidazolidin-4-one
CID 22562462
5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one
CID 22562660
S-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate
CID 22562941
tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate
CID 22562510
O-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate
CID 91441207
5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one
CID 22562862
O-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate
CID 91553499
4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid
CID 22562819
S-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate
CID 22562823
4-[4,4-dimethyl-3-[7-(4-methylpiperazin-1-yl)heptyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562625
4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562809

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one (CID 22562719) is 5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one is CC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HGASYAOBYYXFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5S2/c1-26(2)24(32)30(21-10-11-22-20(18-21)19-35-23(22)31)25(36)29(26)13-9-7-5-4-6-8-12-27-14-16-28(17-15-27)37(3,33)34/h10-11,18H,4-9,12-17,19H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-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-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 22562719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).