4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C18H24F2IN5S — CID 109450894

IUPAC4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1scnc1C)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C18H23F2N5S.HI/c1-3-21-18(22-11-17-13(2)23-12-26-17)25-8-6-24(7-9-25)16-10-14(19)4-5-15(16)20;/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,21,22);1H
InChIKeyIHPJHJFQWLTRBP-UHFFFAOYSA-N
MW507.39 g/mol
LogP3.64
Rot. Bonds4

About 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109450894) has the molecular formula C18H24F2IN5S and a molecular weight of 507.39 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID109450894
Molecular FormulaC18H24F2IN5S
Molecular Weight507.39 g/mol
Exact Mass507.08
IUPAC Name4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1scnc1C)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C18H23F2N5S.HI/c1-3-21-18(22-11-17-13(2)23-12-26-17)25-8-6-24(7-9-25)16-10-14(19)4-5-15(16)20;/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,21,22);1H
InChIKeyIHPJHJFQWLTRBP-UHFFFAOYSA-N
XLogP3.64
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.39
LogP ≤ 53.64
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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'-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 109451521
N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide
CID 109451501
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450898
4-(2,5-difluorophenyl)-N-ethyl-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 109451231
ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164613
4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451400
4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450696
methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide
CID 109451626
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'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450736
4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 109450547

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 109450894) is 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1scnc1C)N1CCN(c2cc(F)ccc2F)CC1.I.
What is the InChIKey of 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IHPJHJFQWLTRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5S.HI/c1-3-21-18(22-11-17-13(2)23-12-26-17)25-8-6-24(7-9-25)16-10-14(19)4-5-15(16)20;/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,21,22);1H.
What are the key properties of 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 507.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109450894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).