methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate

C15H22N2O2S — CID 163265357

IUPACmethyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C15H22N2O2S/c1-16-7-9-17(10-8-16)13-4-3-5-14(12-13)20-11-6-15(18)19-2/h3-5,12H,6-11H2,1-2H3
InChIKeyQNFBCHIGEPJTRK-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.09
Rot. Bonds5

About methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate

methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate (PubChem CID 163265357) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate
PubChem CID163265357
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Namemethyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C15H22N2O2S/c1-16-7-9-17(10-8-16)13-4-3-5-14(12-13)20-11-6-15(18)19-2/h3-5,12H,6-11H2,1-2H3
InChIKeyQNFBCHIGEPJTRK-UHFFFAOYSA-N
XLogP2.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 66347189
methyl 3-(3-cyanophenyl)sulfanylpropanoate
CID 102818427
methyl 2-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]acetate
CID 117415412
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 31912861
methyl 2-methoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 176816359
methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
N-[(1R)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide
CID 175743962
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 9029313
tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate
CID 69161819
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036
2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117410747
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate (CID 163265357) is methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate is COC(=O)CCSc1cccc(N2CCN(C)CC2)c1.
What is the InChIKey of methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate?
The InChIKey is QNFBCHIGEPJTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-16-7-9-17(10-8-16)13-4-3-5-14(12-13)20-11-6-15(18)19-2/h3-5,12H,6-11H2,1-2H3.
What are the key properties of methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate?
methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate has a molecular weight of 294.42 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 163265357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).