2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide

C13H26N4O2S — CID 104907616

IUPAC2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCSCC[C@@H](N)C(=O)N1CCN(CC(=O)N(C)C)CC1
InChIInChI=1S/C13H26N4O2S/c1-15(2)12(18)10-16-5-7-17(8-6-16)13(19)11(14)4-9-20-3/h11H,4-10,14H2,1-3H3/t11-/m1/s1
InChIKeySUKYSXTXFBHVOX-LLVKDONJSA-N
MW302.44 g/mol
LogP-0.70
Rot. Bonds6

About 2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide

2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 104907616) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide
PubChem CID104907616
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC Name2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCSCC[C@@H](N)C(=O)N1CCN(CC(=O)N(C)C)CC1
InChIInChI=1S/C13H26N4O2S/c1-15(2)12(18)10-16-5-7-17(8-6-16)13(19)11(14)4-9-20-3/h11H,4-10,14H2,1-3H3/t11-/m1/s1
InChIKeySUKYSXTXFBHVOX-LLVKDONJSA-N
XLogP-0.70
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-aminohexanoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 60937695
(2R)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906961
(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 61165122
(2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride
CID 119838521
2-[4-[(2R)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 103929106
4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide
CID 104907641
(2R)-2-amino-4-methylsulfanyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 104907907
(2S)-2-amino-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 61165609
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
(2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 61163866
(2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 119879988
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide (CID 104907616) is 2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide is CSCC[C@@H](N)C(=O)N1CCN(CC(=O)N(C)C)CC1.
What is the InChIKey of 2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is SUKYSXTXFBHVOX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-15(2)12(18)10-16-5-7-17(8-6-16)13(19)11(14)4-9-20-3/h11H,4-10,14H2,1-3H3/t11-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide?
2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 302.44 g/mol, XLogP of -0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 104907616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).