ethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate

C15H28N2O2S — CID 79951486

IUPACethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate
SMILESCCOC(=O)CC1(N2CCN(C)CC2)CCCSC1C
InChIInChI=1S/C15H28N2O2S/c1-4-19-14(18)12-15(6-5-11-20-13(15)2)17-9-7-16(3)8-10-17/h13H,4-12H2,1-3H3
InChIKeyITTIVUAMHPYVDL-UHFFFAOYSA-N
MW300.47 g/mol
LogP1.84
Rot. Bonds4

About ethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate

ethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate (PubChem CID 79951486) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is ethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate
PubChem CID79951486
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Nameethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate
SMILESCCOC(=O)CC1(N2CCN(C)CC2)CCCSC1C
InChIInChI=1S/C15H28N2O2S/c1-4-19-14(18)12-15(6-5-11-20-13(15)2)17-9-7-16(3)8-10-17/h13H,4-12H2,1-3H3
InChIKeyITTIVUAMHPYVDL-UHFFFAOYSA-N
XLogP1.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-ethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate
CID 65421000
ethyl 2-[1-(azepan-1-yl)-2-methylcyclopentyl]acetate
CID 65050126
2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid
CID 79952364
ethyl 2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolidin-3-yl]acetate
CID 65422517
ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate
CID 65421003
ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate
CID 65420784
ethyl 2-(2,5-dimethyl-1-pyrrolidin-1-ylcyclohexyl)acetate
CID 64755856
ethyl 2-(2,4,4-trimethyl-1-piperidin-1-ylcyclopentyl)acetate
CID 106664184
ethyl 2-[4-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate
CID 58135859
[3-[4-(methoxymethyl)piperidin-1-yl]-2-methylthian-3-yl]methanamine
CID 79951432
ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate
CID 64529167
ethyl 2-(2,4,4-trimethyl-1-morpholin-4-ylcyclopentyl)acetate
CID 106664180

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate?
The IUPAC name of ethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate (CID 79951486) is ethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate is CCOC(=O)CC1(N2CCN(C)CC2)CCCSC1C.
What is the InChIKey of ethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate?
The InChIKey is ITTIVUAMHPYVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-4-19-14(18)12-15(6-5-11-20-13(15)2)17-9-7-16(3)8-10-17/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate?
ethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate has a molecular weight of 300.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate is sourced from PubChem (CID 79951486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).