3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide

C11H20F3N3OS — CID 120813821

IUPAC3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
SMILESCSCCC(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C11H20F3N3OS/c1-19-7-2-10(18)16-8-9(11(12,13)14)17-5-3-15-4-6-17/h9,15H,2-8H2,1H3,(H,16,18)
InChIKeyATFIWNGFJUSNFM-UHFFFAOYSA-N
MW299.36 g/mol
LogP0.69
Rot. Bonds6

About 3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide

3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide (PubChem CID 120813821) has the molecular formula C11H20F3N3OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
PubChem CID120813821
Molecular FormulaC11H20F3N3OS
Molecular Weight299.36 g/mol
Exact Mass299.13
IUPAC Name3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
SMILESCSCCC(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C11H20F3N3OS/c1-19-7-2-10(18)16-8-9(11(12,13)14)17-5-3-15-4-6-17/h9,15H,2-8H2,1H3,(H,16,18)
InChIKeyATFIWNGFJUSNFM-UHFFFAOYSA-N
XLogP0.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120811686
3,3-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pentanamide
CID 120813243
2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812954
2-cyclopentyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813092
2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120810714
2-(4-methylcyclohexyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812952
2,2,3,3-tetramethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)cyclopropane-1-carboxamide;hydrochloride
CID 120812498
2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride
CID 120812706
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120811561
3-pyrazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120810613
3-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813332
1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)piperidine-4-carboxamide
CID 120812289

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide?
The IUPAC name of 3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide (CID 120813821) is 3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide.
What is the SMILES notation for 3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide?
The canonical SMILES for 3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide is CSCCC(=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide?
The InChIKey is ATFIWNGFJUSNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3OS/c1-19-7-2-10(18)16-8-9(11(12,13)14)17-5-3-15-4-6-17/h9,15H,2-8H2,1H3,(H,16,18).
What are the key properties of 3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide?
3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide has a molecular weight of 299.36 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide is sourced from PubChem (CID 120813821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).