N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide

C22H29F2IN4OS — CID 109451216

IUPACN'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)Cc1ccccc1)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C22H28F2N4OS.HI/c1-2-25-22(26-10-15-30(29)17-18-6-4-3-5-7-18)28-13-11-27(12-14-28)21-16-19(23)8-9-20(21)24;/h3-9,16H,2,10-15,17H2,1H3,(H,25,26);1H
InChIKeyYOANJJMFJZFYNG-UHFFFAOYSA-N
MW562.47 g/mol
LogP3.62
Rot. Bonds7

About N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide

N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109451216) has the molecular formula C22H29F2IN4OS and a molecular weight of 562.47 g/mol. Its IUPAC name is N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID109451216
Molecular FormulaC22H29F2IN4OS
Molecular Weight562.47 g/mol
Exact Mass562.11
IUPAC NameN'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)Cc1ccccc1)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C22H28F2N4OS.HI/c1-2-25-22(26-10-15-30(29)17-18-6-4-3-5-7-18)28-13-11-27(12-14-28)21-16-19(23)8-9-20(21)24;/h3-9,16H,2,10-15,17H2,1H3,(H,25,26);1H
InChIKeyYOANJJMFJZFYNG-UHFFFAOYSA-N
XLogP3.62
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 109450547
4-(2,5-difluorophenyl)-N-ethyl-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 109451231
4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109451249
4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450696
4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109450555
N-[2-(benzenesulfinyl)ethyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 109451285
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109451054
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450736
N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450836
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 109450545
4-(2,5-difluorophenyl)-N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 109451505
4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 109451237

Frequently Asked Questions

What is the IUPAC name of N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 109451216) is N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCS(=O)Cc1ccccc1)N1CCN(c2cc(F)ccc2F)CC1.I.
What is the InChIKey of N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is YOANJJMFJZFYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4OS.HI/c1-2-25-22(26-10-15-30(29)17-18-6-4-3-5-7-18)28-13-11-27(12-14-28)21-16-19(23)8-9-20(21)24;/h3-9,16H,2,10-15,17H2,1H3,(H,25,26);1H.
What are the key properties of N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide?
N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 562.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109451216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).