2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one

C13H20N4O2S — CID 86284578

IUPAC2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
SMILESCSCCC(O)C(=O)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C13H20N4O2S/c1-20-9-2-11(18)13(19)17-7-5-16(6-8-17)12-10-14-3-4-15-12/h3-4,10-11,18H,2,5-9H2,1H3
InChIKeyYMVNNLPIPNSODG-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.24
Rot. Bonds5

About 2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one

2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 86284578) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID86284578
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
SMILESCSCCC(O)C(=O)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C13H20N4O2S/c1-20-9-2-11(18)13(19)17-7-5-16(6-8-17)12-10-14-3-4-15-12/h3-4,10-11,18H,2,5-9H2,1H3
InChIKeyYMVNNLPIPNSODG-UHFFFAOYSA-N
XLogP0.24
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 61164176
(2R)-2-chloro-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 93378573
(2S)-2-amino-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 79024559
2-amino-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 54872686
2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 54875491
2-(aminomethyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 65227346
2-(aminomethyl)-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 65227347
2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione
CID 86053413
2-amino-3,3-dimethyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 76894907
1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 60715497
3-amino-2-methoxy-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 106112141
4-amino-5-oxo-5-(4-pyrazin-2-ylpiperazin-1-yl)pentanoic acid
CID 64890679

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one (CID 86284578) is 2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one is CSCCC(O)C(=O)N1CCN(c2cnccn2)CC1.
What is the InChIKey of 2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is YMVNNLPIPNSODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-20-9-2-11(18)13(19)17-7-5-16(6-8-17)12-10-14-3-4-15-12/h3-4,10-11,18H,2,5-9H2,1H3.
What are the key properties of 2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one?
2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 296.40 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 86284578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).