tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate

C23H30N2O2S — CID 53238819

IUPACtert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
SMILESCc1ccc(Sc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C23H30N2O2S/c1-17-10-11-20(18(2)16-17)28-21-9-7-6-8-19(21)24-12-14-25(15-13-24)22(26)27-23(3,4)5/h6-11,16H,12-15H2,1-5H3
InChIKeyODELUUDFRPTTTC-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.51
Rot. Bonds3

About tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate (PubChem CID 53238819) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
PubChem CID53238819
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Nametert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
SMILESCc1ccc(Sc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C23H30N2O2S/c1-17-10-11-20(18(2)16-17)28-21-9-7-6-8-19(21)24-12-14-25(15-13-24)22(26)27-23(3,4)5/h6-11,16H,12-15H2,1-5H3
InChIKeyODELUUDFRPTTTC-UHFFFAOYSA-N
XLogP5.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53239043
bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate
CID 130454033
tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate
CID 141426246
[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate
CID 130453931
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid
CID 118277120
bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid
CID 172741870
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine
CID 118105441
acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
CID 145260602
3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 130453875
methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate
CID 130453935
tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate
CID 141426253
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate (CID 53238819) is tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate is Cc1ccc(Sc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate?
The InChIKey is ODELUUDFRPTTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-17-10-11-20(18(2)16-17)28-21-9-7-6-8-19(21)24-12-14-25(15-13-24)22(26)27-23(3,4)5/h6-11,16H,12-15H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate has a molecular weight of 398.57 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 53238819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).