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

C19H26F2IN5S — CID 109451054

IUPAC4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1csc(C)n1)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C19H25F2N5S.HI/c1-3-22-19(23-7-6-16-13-27-14(2)24-16)26-10-8-25(9-11-26)18-12-15(20)4-5-17(18)21;/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,23);1H
InChIKeyMDCICVBWMSLBEL-UHFFFAOYSA-N
MW521.42 g/mol
LogP3.68
Rot. Bonds5

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

4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109451054) has the molecular formula C19H26F2IN5S and a molecular weight of 521.42 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID109451054
Molecular FormulaC19H26F2IN5S
Molecular Weight521.42 g/mol
Exact Mass521.09
IUPAC Name4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1csc(C)n1)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C19H25F2N5S.HI/c1-3-22-19(23-7-6-16-13-27-14(2)24-16)26-10-8-25(9-11-26)18-12-15(20)4-5-17(18)21;/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,23);1H
InChIKeyMDCICVBWMSLBEL-UHFFFAOYSA-N
XLogP3.68
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 53.68
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'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 109451505
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450894
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
N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 109451216
N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301024
N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744855
4-(2,5-difluorophenyl)-N-ethyl-N'-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 109451521
4-(2,5-difluorophenyl)-N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109450642
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450898

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 109451054) is 4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1csc(C)n1)N1CCN(c2cc(F)ccc2F)CC1.I.
What is the InChIKey of 4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is MDCICVBWMSLBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5S.HI/c1-3-22-19(23-7-6-16-13-27-14(2)24-16)26-10-8-25(9-11-26)18-12-15(20)4-5-17(18)21;/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,23);1H.
What are the key properties of 4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 521.42 g/mol, XLogP of 3.68, 5 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'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109451054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).