(2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide

C13H27N3OS — CID 125146497

IUPAC(2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(C)[C@H]1CCN(C)[C@H](C)C1
InChIInChI=1S/C13H27N3OS/c1-10-9-11(5-7-15(10)2)16(3)13(17)12(14)6-8-18-4/h10-12H,5-9,14H2,1-4H3/t10-,11+,12+/m1/s1
InChIKeyKNADUFWHLQENDX-WOPDTQHZSA-N
MW273.45 g/mol
LogP1.01
Rot. Bonds5

About (2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide

(2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide (PubChem CID 125146497) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide
PubChem CID125146497
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name(2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(C)[C@H]1CCN(C)[C@H](C)C1
InChIInChI=1S/C13H27N3OS/c1-10-9-11(5-7-15(10)2)16(3)13(17)12(14)6-8-18-4/h10-12H,5-9,14H2,1-4H3/t10-,11+,12+/m1/s1
InChIKeyKNADUFWHLQENDX-WOPDTQHZSA-N
XLogP1.01
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide with MolForge

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Related Compounds

(2R)-2-amino-N-methyl-N-(1-methylpiperidin-4-yl)-4-methylsulfanylbutanamide
CID 104906812
(2S)-2-amino-N-cyclopentyl-N-methyl-4-methylsulfanylbutanamide
CID 61154669
2-amino-N-(1,2-dimethylpiperidin-4-yl)-N,3-dimethylpentanamide
CID 119893712
(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide
CID 119889652
2-(aminomethyl)-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-2-ethyl-N-methylbutanamide
CID 125118083
2-amino-N-methyl-N-(1-methylpiperidin-4-yl)pentanamide
CID 60779990
(2R)-2-amino-N-methyl-N-(1-methylpiperidin-4-yl)pentanamide
CID 94166116
(2R)-2-amino-N,N-dicyclohexyl-4-methylsulfanylbutanamide
CID 104906791
(2R)-2-amino-N-cyclopropyl-N-(2-methoxyethyl)-4-methylsulfanylbutanamide
CID 104907782
3-amino-N-(1,2-dimethylpiperidin-4-yl)-N,2-dimethyl-3-phenylpropanamide;dihydrochloride
CID 119893685
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
(2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104908334

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide (CID 125146497) is (2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)N(C)[C@H]1CCN(C)[C@H](C)C1.
What is the InChIKey of (2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide?
The InChIKey is KNADUFWHLQENDX-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-10-9-11(5-7-15(10)2)16(3)13(17)12(14)6-8-18-4/h10-12H,5-9,14H2,1-4H3/t10-,11+,12+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide has a molecular weight of 273.45 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 125146497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).