2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

C13H25ClF3N3OS — CID 120812104

IUPAC2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCC(C)(C)SCC(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C13H24F3N3OS.ClH/c1-12(2,3)21-9-11(20)18-8-10(13(14,15)16)19-6-4-17-5-7-19;/h10,17H,4-9H2,1-3H3,(H,18,20);1H
InChIKeyFVFKNBIJLZFLRU-UHFFFAOYSA-N
MW363.88 g/mol
LogP1.89
Rot. Bonds5

About 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 120812104) has the molecular formula C13H25ClF3N3OS and a molecular weight of 363.88 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID120812104
Molecular FormulaC13H25ClF3N3OS
Molecular Weight363.88 g/mol
Exact Mass363.14
IUPAC Name2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCC(C)(C)SCC(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C13H24F3N3OS.ClH/c1-12(2,3)21-9-11(20)18-8-10(13(14,15)16)19-6-4-17-5-7-19;/h10,17H,4-9H2,1-3H3,(H,18,20);1H
InChIKeyFVFKNBIJLZFLRU-UHFFFAOYSA-N
XLogP1.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.88
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-oxo-N-propan-2-yl-4-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
CID 53383071
N-(3-methylbutan-2-yl)-2-thiomorpholin-4-ylacetamide
CID 53516133
N-pentan-3-yl-2-thiomorpholin-4-ylacetamide
CID 53523746
2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide
CID 163533440
S-[2-[[(3S)-1-tert-butyl-5,5-difluoropiperidin-3-yl]amino]-2-oxoethyl] ethanethioate
CID 176340320
N-(2-{[2-(ethylthio)-1-methylethyl]amino}ethyl)-2,2,2-trifluoroacetamide
CID 56707839
2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
CID 60604956
(2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
CID 61259795
2-(2-ethylthiomorpholin-4-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 71988546
1-(3-Methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 78997121
1-(2,6-Dimethylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 79036849
2-Amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one
CID 79796513

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 120812104) is 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is CC(C)(C)SCC(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is FVFKNBIJLZFLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3OS.ClH/c1-12(2,3)21-9-11(20)18-8-10(13(14,15)16)19-6-4-17-5-7-19;/h10,17H,4-9H2,1-3H3,(H,18,20);1H.
What are the key properties of 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 363.88 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 120812104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).