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

C13H24F3N3OS — CID 120812105

IUPAC2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESCC(C)(C)SCC(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H24F3N3OS/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)
InChIKeyMRJLUAGSOCEMBF-UHFFFAOYSA-N
MW327.42 g/mol
LogP1.47
Rot. Bonds5

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

2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (PubChem CID 120812105) has the molecular formula C13H24F3N3OS and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
PubChem CID120812105
Molecular FormulaC13H24F3N3OS
Molecular Weight327.42 g/mol
Exact Mass327.16
IUPAC Name2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESCC(C)(C)SCC(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H24F3N3OS/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)
InChIKeyMRJLUAGSOCEMBF-UHFFFAOYSA-N
XLogP1.47
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (CID 120812105) is 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is CC(C)(C)SCC(=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The InChIKey is MRJLUAGSOCEMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3OS/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).
What are the key properties of 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide has a molecular weight of 327.42 g/mol, XLogP of 1.47, 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 is sourced from PubChem (CID 120812105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).