1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

C25H27ClN2S — CID 171349248

IUPAC1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
SMILESCc1ccc(Sc2ccccc2N2CCN(Cc3ccc(Cl)cc3)CC2)c(C)c1
InChIInChI=1S/C25H27ClN2S/c1-19-7-12-24(20(2)17-19)29-25-6-4-3-5-23(25)28-15-13-27(14-16-28)18-21-8-10-22(26)11-9-21/h3-12,17H,13-16,18H2,1-2H3
InChIKeyHZIUCCSXUSLUID-UHFFFAOYSA-N
MW423.03 g/mol
LogP6.43
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine (PubChem CID 171349248) has the molecular formula C25H27ClN2S and a molecular weight of 423.03 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
PubChem CID171349248
Molecular FormulaC25H27ClN2S
Molecular Weight423.03 g/mol
Exact Mass422.16
IUPAC Name1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
SMILESCc1ccc(Sc2ccccc2N2CCN(Cc3ccc(Cl)cc3)CC2)c(C)c1
InChIInChI=1S/C25H27ClN2S/c1-19-7-12-24(20(2)17-19)29-25-6-4-3-5-23(25)28-15-13-27(14-16-28)18-21-8-10-22(26)11-9-21/h3-12,17H,13-16,18H2,1-2H3
InChIKeyHZIUCCSXUSLUID-UHFFFAOYSA-N
XLogP6.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.03
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine (CID 171349248) is 1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine is Cc1ccc(Sc2ccccc2N2CCN(Cc3ccc(Cl)cc3)CC2)c(C)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
The InChIKey is HZIUCCSXUSLUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2S/c1-19-7-12-24(20(2)17-19)29-25-6-4-3-5-23(25)28-15-13-27(14-16-28)18-21-8-10-22(26)11-9-21/h3-12,17H,13-16,18H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine has a molecular weight of 423.03 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine is sourced from PubChem (CID 171349248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).