ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate

C13H26N2O2S — CID 65422300

IUPACethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate
SMILESCCOC(=O)CC(CCSC)N1CCN(C)CC1
InChIInChI=1S/C13H26N2O2S/c1-4-17-13(16)11-12(5-10-18-3)15-8-6-14(2)7-9-15/h12H,4-11H2,1-3H3
InChIKeyDXZSAWGCODLJGK-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.31
Rot. Bonds7

About ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate

ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate (PubChem CID 65422300) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate
PubChem CID65422300
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Nameethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate
SMILESCCOC(=O)CC(CCSC)N1CCN(C)CC1
InChIInChI=1S/C13H26N2O2S/c1-4-17-13(16)11-12(5-10-18-3)15-8-6-14(2)7-9-15/h12H,4-11H2,1-3H3
InChIKeyDXZSAWGCODLJGK-UHFFFAOYSA-N
XLogP1.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate?
The IUPAC name of ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate (CID 65422300) is ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate.
What is the SMILES notation for ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate?
The canonical SMILES for ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate is CCOC(=O)CC(CCSC)N1CCN(C)CC1.
What is the InChIKey of ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate?
The InChIKey is DXZSAWGCODLJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-4-17-13(16)11-12(5-10-18-3)15-8-6-14(2)7-9-15/h12H,4-11H2,1-3H3.
What are the key properties of ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate?
ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate has a molecular weight of 274.43 g/mol, XLogP of 1.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate is sourced from PubChem (CID 65422300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).