1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine

C22H25Cl3N2OS — CID 10140162

IUPAC1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine
SMILESCC1(C)Cc2cc(Cl)cc(N3CCN(CCSc4c(Cl)cccc4Cl)CC3)c2O1
InChIInChI=1S/C22H25Cl3N2OS/c1-22(2)14-15-12-16(23)13-19(20(15)28-22)27-8-6-26(7-9-27)10-11-29-21-17(24)4-3-5-18(21)25/h3-5,12-13H,6-11,14H2,1-2H3
InChIKeyZQLQYLUHRGMBMJ-UHFFFAOYSA-N
MW471.88 g/mol
LogP6.27
Rot. Bonds5

About 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine

1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine (PubChem CID 10140162) has the molecular formula C22H25Cl3N2OS and a molecular weight of 471.88 g/mol. Its IUPAC name is 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine
PubChem CID10140162
Molecular FormulaC22H25Cl3N2OS
Molecular Weight471.88 g/mol
Exact Mass470.08
IUPAC Name1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine
SMILESCC1(C)Cc2cc(Cl)cc(N3CCN(CCSc4c(Cl)cccc4Cl)CC3)c2O1
InChIInChI=1S/C22H25Cl3N2OS/c1-22(2)14-15-12-16(23)13-19(20(15)28-22)27-8-6-26(7-9-27)10-11-29-21-17(24)4-3-5-18(21)25/h3-5,12-13H,6-11,14H2,1-2H3
InChIKeyZQLQYLUHRGMBMJ-UHFFFAOYSA-N
XLogP6.27
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.88
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine 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 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine?
The IUPAC name of 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine (CID 10140162) is 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine?
The canonical SMILES for 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine is CC1(C)Cc2cc(Cl)cc(N3CCN(CCSc4c(Cl)cccc4Cl)CC3)c2O1.
What is the InChIKey of 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine?
The InChIKey is ZQLQYLUHRGMBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl3N2OS/c1-22(2)14-15-12-16(23)13-19(20(15)28-22)27-8-6-26(7-9-27)10-11-29-21-17(24)4-3-5-18(21)25/h3-5,12-13H,6-11,14H2,1-2H3.
What are the key properties of 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine?
1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine has a molecular weight of 471.88 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine is sourced from PubChem (CID 10140162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).