methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate

C23H28N2O4S — CID 130453935

IUPACmethyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate
SMILESCOC(=O)[C@@H](OC(C)=O)N1CCN(c2ccccc2Sc2ccc(C)cc2C)CC1
InChIInChI=1S/C23H28N2O4S/c1-16-9-10-20(17(2)15-16)30-21-8-6-5-7-19(21)24-11-13-25(14-12-24)22(23(27)28-4)29-18(3)26/h5-10,15,22H,11-14H2,1-4H3/t22-/m1/s1
InChIKeyVYKNGJVOSFGYQM-JOCHJYFZSA-N
MW428.55 g/mol
LogP3.64
Rot. Bonds6

About methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate

methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate (PubChem CID 130453935) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate
PubChem CID130453935
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Namemethyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate
SMILESCOC(=O)[C@@H](OC(C)=O)N1CCN(c2ccccc2Sc2ccc(C)cc2C)CC1
InChIInChI=1S/C23H28N2O4S/c1-16-9-10-20(17(2)15-16)30-21-8-6-5-7-19(21)24-11-13-25(14-12-24)22(23(27)28-4)29-18(3)26/h5-10,15,22H,11-14H2,1-4H3/t22-/m1/s1
InChIKeyVYKNGJVOSFGYQM-JOCHJYFZSA-N
XLogP3.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate
CID 130453931
tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819
bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate
CID 130454033
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
3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 130453875
acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
CID 145260602
2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 159928623
1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 171349248
1-[2-[4-(dideuteriomethyl)-2-methylphenyl]sulfanylphenyl]piperazine
CID 86342092
4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol
CID 126620896

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate?
The IUPAC name of methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate (CID 130453935) is methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate is COC(=O)[C@@H](OC(C)=O)N1CCN(c2ccccc2Sc2ccc(C)cc2C)CC1.
What is the InChIKey of methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate?
The InChIKey is VYKNGJVOSFGYQM-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-16-9-10-20(17(2)15-16)30-21-8-6-5-7-19(21)24-11-13-25(14-12-24)22(23(27)28-4)29-18(3)26/h5-10,15,22H,11-14H2,1-4H3/t22-/m1/s1.
What are the key properties of methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate?
methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate has a molecular weight of 428.55 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 130453935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).