5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one

C25H36N4O5S2 — CID 22562583

IUPAC5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C25H36N4O5S2/c1-25(2)23(31)29(20-9-10-21-19(17-20)18-34-22(21)30)24(35)28(25)12-8-6-4-5-7-11-26-13-15-27(16-14-26)36(3,32)33/h9-10,17H,4-8,11-16,18H2,1-3H3
InChIKeyPGKABLLPSMUAHG-UHFFFAOYSA-N
MW536.72 g/mol
LogP2.60
Rot. Bonds10

About 5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one

5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 22562583) has the molecular formula C25H36N4O5S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID22562583
Molecular FormulaC25H36N4O5S2
Molecular Weight536.72 g/mol
Exact Mass536.21
IUPAC Name5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C25H36N4O5S2/c1-25(2)23(31)29(20-9-10-21-19(17-20)18-34-22(21)30)24(35)28(25)12-8-6-4-5-7-11-26-13-15-27(16-14-26)36(3,32)33/h9-10,17H,4-8,11-16,18H2,1-3H3
InChIKeyPGKABLLPSMUAHG-UHFFFAOYSA-N
XLogP2.60
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 52.60
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'}

Analyze 5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one (CID 22562583) is 5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one is CC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PGKABLLPSMUAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5S2/c1-25(2)23(31)29(20-9-10-21-19(17-20)18-34-22(21)30)24(35)28(25)12-8-6-4-5-7-11-26-13-15-27(16-14-26)36(3,32)33/h9-10,17H,4-8,11-16,18H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 536.72 g/mol, XLogP of 2.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[7-(4-methylsulfonylpiperazin-1-yl)heptyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 22562583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).