(2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride

C12H27Cl2N3O2S — CID 119838521

IUPAC(2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride
SMILESCOCCN1CCN(C(=O)[C@@H](N)CCSC)CC1.Cl.Cl
InChIInChI=1S/C12H25N3O2S.2ClH/c1-17-9-8-14-4-6-15(7-5-14)12(16)11(13)3-10-18-2;;/h11H,3-10,13H2,1-2H3;2*1H/t11-;;/m0../s1
InChIKeyHOBRKPMBOUPZOZ-IDMXKUIJSA-N
MW348.34 g/mol
LogP0.70
Rot. Bonds7

About (2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride

(2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride (PubChem CID 119838521) has the molecular formula C12H27Cl2N3O2S and a molecular weight of 348.34 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride
PubChem CID119838521
Molecular FormulaC12H27Cl2N3O2S
Molecular Weight348.34 g/mol
Exact Mass347.12
IUPAC Name(2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride
SMILESCOCCN1CCN(C(=O)[C@@H](N)CCSC)CC1.Cl.Cl
InChIInChI=1S/C12H25N3O2S.2ClH/c1-17-9-8-14-4-6-15(7-5-14)12(16)11(13)3-10-18-2;;/h11H,3-10,13H2,1-2H3;2*1H/t11-;;/m0../s1
InChIKeyHOBRKPMBOUPZOZ-IDMXKUIJSA-N
XLogP0.70
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride with MolForge

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Related Compounds

(2R)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906961
2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 104907616
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
2-amino-5-methoxy-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 81081223
4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide
CID 104907641
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 61165122
(2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 119315111
1-(4-acetylpiperazin-1-yl)-2-amino-5-methoxypentan-1-one
CID 81082869
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 61164959
methyl 2-[4-(2-amino-5-methoxypentanoyl)piperazin-1-yl]acetate
CID 81088055
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride (CID 119838521) is (2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride is COCCN1CCN(C(=O)[C@@H](N)CCSC)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride?
The InChIKey is HOBRKPMBOUPZOZ-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H25N3O2S.2ClH/c1-17-9-8-14-4-6-15(7-5-14)12(16)11(13)3-10-18-2;;/h11H,3-10,13H2,1-2H3;2*1H/t11-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride has a molecular weight of 348.34 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119838521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).