N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C15H28F3N5O2S — CID 109379150

IUPACN'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O2S/c1-3-19-14(20-5-7-23-6-4-12-26(23,24)25)22-10-8-21(9-11-22)13(2)15(16,17)18/h13H,3-12H2,1-2H3,(H,19,20)
InChIKeyTVFGPWVOUKYYOR-UHFFFAOYSA-N
MW399.48 g/mol
LogP0.56
Rot. Bonds5

About N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379150) has the molecular formula C15H28F3N5O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109379150
Molecular FormulaC15H28F3N5O2S
Molecular Weight399.48 g/mol
Exact Mass399.19
IUPAC NameN'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O2S/c1-3-19-14(20-5-7-23-6-4-12-26(23,24)25)22-10-8-21(9-11-22)13(2)15(16,17)18/h13H,3-12H2,1-2H3,(H,19,20)
InChIKeyTVFGPWVOUKYYOR-UHFFFAOYSA-N
XLogP0.56
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377293
N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379403
N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide
CID 111153665
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376384
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378827
N-ethyl-N'-(5,5,5-trifluoropentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379373
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376310
N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376908
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376406
N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379165
N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377687
N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376328

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109379150) is N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCN1CCCS1(=O)=O)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is TVFGPWVOUKYYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O2S/c1-3-19-14(20-5-7-23-6-4-12-26(23,24)25)22-10-8-21(9-11-22)13(2)15(16,17)18/h13H,3-12H2,1-2H3,(H,19,20).
What are the key properties of N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 399.48 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).