methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate

C14H26N2O4S — CID 117239630

IUPACmethyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate
SMILESCOC(=O)C(CN1CCN(C)CC1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H26N2O4S/c1-15-5-7-16(8-6-15)11-13(14(17)20-2)12-3-9-21(18,19)10-4-12/h12-13H,3-11H2,1-2H3
InChIKeySUAXZBWVLKLSHG-UHFFFAOYSA-N
MW318.44 g/mol
LogP-0.15
Rot. Bonds4

About methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate

methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate (PubChem CID 117239630) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate
PubChem CID117239630
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Namemethyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate
SMILESCOC(=O)C(CN1CCN(C)CC1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H26N2O4S/c1-15-5-7-16(8-6-15)11-13(14(17)20-2)12-3-9-21(18,19)10-4-12/h12-13H,3-11H2,1-2H3
InChIKeySUAXZBWVLKLSHG-UHFFFAOYSA-N
XLogP-0.15
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 ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate
CID 117239589
methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate
CID 117239605
methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate
CID 117239606
methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate
CID 117238182
methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
CID 117238483
methyl 2-[(4-methylpiperazin-1-yl)methyl]pentanoate
CID 117242072
methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate
CID 117238166
1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol
CID 117238604
methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate
CID 114083688
methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate
CID 94964874
3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid
CID 117239593
methyl (2R)-3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 1477150

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate?
The IUPAC name of methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate (CID 117239630) is methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate.
What is the SMILES notation for methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate?
The canonical SMILES for methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate is COC(=O)C(CN1CCN(C)CC1)C1CCS(=O)(=O)CC1.
What is the InChIKey of methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate?
The InChIKey is SUAXZBWVLKLSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-15-5-7-16(8-6-15)11-13(14(17)20-2)12-3-9-21(18,19)10-4-12/h12-13H,3-11H2,1-2H3.
What are the key properties of methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate?
methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate has a molecular weight of 318.44 g/mol, XLogP of -0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 117239630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).