ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate

C14H26N2O4S — CID 65420784

IUPACethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate
SMILESCCOC(=O)CC1(N2CCN(C)CC2)CCCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O4S/c1-3-20-13(17)11-14(5-4-10-21(18,19)12-14)16-8-6-15(2)7-9-16/h3-12H2,1-2H3
InChIKeyHXSIWFISBUHTIM-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.13
Rot. Bonds4

About ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate

ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate (PubChem CID 65420784) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate
PubChem CID65420784
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Nameethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate
SMILESCCOC(=O)CC1(N2CCN(C)CC2)CCCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O4S/c1-3-20-13(17)11-14(5-4-10-21(18,19)12-14)16-8-6-15(2)7-9-16/h3-12H2,1-2H3
InChIKeyHXSIWFISBUHTIM-UHFFFAOYSA-N
XLogP0.13
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(8-pyrrolidin-1-ylspiro[4.5]decan-8-yl)acetate
CID 114820573
ethyl 2-(1-propyl-4-pyrrolidin-1-ylpiperidin-4-yl)acetate
CID 64526459
ethyl 2-[2-ethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate
CID 65421000
2-[1-(4-methylpiperazin-1-yl)cyclopentyl]acetic acid
CID 65422294
3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid
CID 63911066
ethyl 2-(4-piperidin-1-yloxan-4-yl)acetate
CID 64539283
ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate
CID 64528384
ethyl 2-(4-morpholin-4-yloxan-4-yl)acetate
CID 64528602
ethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate
CID 79951486
ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate
CID 64529167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate (CID 65420784) is ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate is CCOC(=O)CC1(N2CCN(C)CC2)CCCS(=O)(=O)C1.
What is the InChIKey of ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate?
The InChIKey is HXSIWFISBUHTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-3-20-13(17)11-14(5-4-10-21(18,19)12-14)16-8-6-15(2)7-9-16/h3-12H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate?
ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate has a molecular weight of 318.44 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate is sourced from PubChem (CID 65420784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).