1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one

C13H26N2O2S — CID 111463890

IUPAC1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one
SMILESCCN1CCN(C(=O)C(C)SCC(C)CO)CC1
InChIInChI=1S/C13H26N2O2S/c1-4-14-5-7-15(8-6-14)13(17)12(3)18-10-11(2)9-16/h11-12,16H,4-10H2,1-3H3
InChIKeyWFDSOZFTLVAVEK-UHFFFAOYSA-N
MW274.43 g/mol
LogP0.90
Rot. Bonds6

About 1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one

1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one (PubChem CID 111463890) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one
PubChem CID111463890
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one
SMILESCCN1CCN(C(=O)C(C)SCC(C)CO)CC1
InChIInChI=1S/C13H26N2O2S/c1-4-14-5-7-15(8-6-14)13(17)12(3)18-10-11(2)9-16/h11-12,16H,4-10H2,1-3H3
InChIKeyWFDSOZFTLVAVEK-UHFFFAOYSA-N
XLogP0.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 111463889
1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 4069425
(2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7986281
2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 5149334
2-(3-amino-2-methylpropyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 66226966
1-(4-ethylpiperazin-1-yl)-2-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]propan-1-one
CID 111489679
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
CID 71941849
2-amino-1-(4-ethyl-1,4-diazepan-1-yl)propan-1-one
CID 83635043
1-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methylpropan-1-one
CID 156795061
10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 177187641
6-amino-1-(4-ethylpiperazin-1-yl)-2-methylheptan-1-one
CID 65292796
4-amino-1-(4-ethylpiperazin-1-yl)-3-methylbutan-1-one
CID 81071277

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one (CID 111463890) is 1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one is CCN1CCN(C(=O)C(C)SCC(C)CO)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one?
The InChIKey is WFDSOZFTLVAVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-4-14-5-7-15(8-6-14)13(17)12(3)18-10-11(2)9-16/h11-12,16H,4-10H2,1-3H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one?
1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one has a molecular weight of 274.43 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one is sourced from PubChem (CID 111463890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).