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

C13H21N5OS — CID 61164176

IUPAC(2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C13H21N5OS/c1-20-9-2-11(14)13(19)18-7-5-17(6-8-18)12-10-15-3-4-16-12/h3-4,10-11H,2,5-9,14H2,1H3/t11-/m0/s1
InChIKeyKIXZODLETPTQNT-NSHDSACASA-N
MW295.41 g/mol
LogP0.21
Rot. Bonds5

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

(2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 61164176) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID61164176
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C13H21N5OS/c1-20-9-2-11(14)13(19)18-7-5-17(6-8-18)12-10-15-3-4-16-12/h3-4,10-11H,2,5-9,14H2,1H3/t11-/m0/s1
InChIKeyKIXZODLETPTQNT-NSHDSACASA-N
XLogP0.21
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 120261879
1-pyrazin-2-yl-N-(2-sulfanylethyl)piperidine-4-carboxamide
CID 177679608
(2R)-2-(4-pyrazin-2-ylpiperazin-1-yl)propanamide
CID 35012508
1-(4-Pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 60715699
N-[1-(2-Pyrazinyl)-4-piperidinyl]acetamide
CID 67000429
N-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]acetamide
CID 117750689
2,2-dimethyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]propanamide
CID 132176645
N-[3-methyl-1-oxo-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-2-yl]acetamide
CID 18145997
N-butyl-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18167918
N-tert-butyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propanamide
CID 18168005
2-[3-Oxo-3-(4-pyrazin-2-ylpiperazin-1-yl)propyl]sulfanylacetamide
CID 32648089
(2R)-N-(ethylcarbamoyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)propanamide
CID 35011812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one (CID 61164176) is (2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one is CSCC[C@H](N)C(=O)N1CCN(c2cnccn2)CC1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is KIXZODLETPTQNT-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N5OS/c1-20-9-2-11(14)13(19)18-7-5-17(6-8-18)12-10-15-3-4-16-12/h3-4,10-11H,2,5-9,14H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 295.41 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 61164176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).