(2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one

C12H22F3N3OS — CID 86814799

IUPAC(2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(CC(F)(F)F)C(C)C1
InChIInChI=1S/C12H22F3N3OS/c1-9-7-17(11(19)10(16)3-6-20-2)4-5-18(9)8-12(13,14)15/h9-10H,3-8,16H2,1-2H3/t9?,10-/m0/s1
InChIKeyWABALMLQTARXEQ-AXDSSHIGSA-N
MW313.39 g/mol
LogP1.16
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one

(2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one (PubChem CID 86814799) has the molecular formula C12H22F3N3OS and a molecular weight of 313.39 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
PubChem CID86814799
Molecular FormulaC12H22F3N3OS
Molecular Weight313.39 g/mol
Exact Mass313.14
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(CC(F)(F)F)C(C)C1
InChIInChI=1S/C12H22F3N3OS/c1-9-7-17(11(19)10(16)3-6-20-2)4-5-18(9)8-12(13,14)15/h9-10H,3-8,16H2,1-2H3/t9?,10-/m0/s1
InChIKeyWABALMLQTARXEQ-AXDSSHIGSA-N
XLogP1.16
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid
CID 174236619
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 102957113
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 104907990
(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 81125404
(2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 91636201
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
(2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 124595801
(2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one
CID 124687908
(2R)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906961
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one (CID 86814799) is (2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one is CSCC[C@H](N)C(=O)N1CCN(CC(F)(F)F)C(C)C1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one?
The InChIKey is WABALMLQTARXEQ-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22F3N3OS/c1-9-7-17(11(19)10(16)3-6-20-2)4-5-18(9)8-12(13,14)15/h9-10H,3-8,16H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one has a molecular weight of 313.39 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 86814799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).