N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide

C12H23F3N4OS — CID 104891320

IUPACN'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide
SMILESCCCC(C(N)=NO)N1CCN(CCSC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4OS/c1-2-3-10(11(16)17-20)19-6-4-18(5-7-19)8-9-21-12(13,14)15/h10,20H,2-9H2,1H3,(H2,16,17)
InChIKeyBVLGLYDALDGSCH-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.77
Rot. Bonds7

About N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide

N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide (PubChem CID 104891320) has the molecular formula C12H23F3N4OS and a molecular weight of 328.40 g/mol. Its IUPAC name is N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide
PubChem CID104891320
Molecular FormulaC12H23F3N4OS
Molecular Weight328.40 g/mol
Exact Mass328.15
IUPAC NameN'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide
SMILESCCCC(C(N)=NO)N1CCN(CCSC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4OS/c1-2-3-10(11(16)17-20)19-6-4-18(5-7-19)8-9-21-12(13,14)15/h10,20H,2-9H2,1H3,(H2,16,17)
InChIKeyBVLGLYDALDGSCH-UHFFFAOYSA-N
XLogP1.77
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide?
The IUPAC name of N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide (CID 104891320) is N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide is CCCC(C(N)=NO)N1CCN(CCSC(F)(F)F)CC1.
What is the InChIKey of N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide?
The InChIKey is BVLGLYDALDGSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4OS/c1-2-3-10(11(16)17-20)19-6-4-18(5-7-19)8-9-21-12(13,14)15/h10,20H,2-9H2,1H3,(H2,16,17).
What are the key properties of N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide?
N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide has a molecular weight of 328.40 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pentanimidamide is sourced from PubChem (CID 104891320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).