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

C20H29FIN5S — CID 111165484

IUPACN-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)cs1)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C20H28FN5S.HI/c1-3-22-20(23-10-4-5-19-24-16(2)15-27-19)26-13-11-25(12-14-26)18-8-6-17(21)7-9-18;/h6-9,15H,3-5,10-14H2,1-2H3,(H,22,23);1H
InChIKeyFVYZDHJARWIIFA-UHFFFAOYSA-N
MW517.46 g/mol
LogP3.93
Rot. Bonds6

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

N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111165484) has the molecular formula C20H29FIN5S and a molecular weight of 517.46 g/mol. Its IUPAC name is N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111165484
Molecular FormulaC20H29FIN5S
Molecular Weight517.46 g/mol
Exact Mass517.12
IUPAC NameN-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)cs1)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C20H28FN5S.HI/c1-3-22-20(23-10-4-5-19-24-16(2)15-27-19)26-13-11-25(12-14-26)18-8-6-17(21)7-9-18;/h6-9,15H,3-5,10-14H2,1-2H3,(H,22,23);1H
InChIKeyFVYZDHJARWIIFA-UHFFFAOYSA-N
XLogP3.93
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

N-ethyl-3,5-dimethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidine-1-carboximidamide
CID 111153921
methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255216
N-ethyl-4-methyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperidine-1-carboximidamide
CID 111211651
3-benzyl-N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725396
N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427277
N-ethyl-4-(4-fluorophenyl)-N'-(5-methoxypentyl)piperazine-1-carboximidamide
CID 111165289
N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165006
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111924204
N-ethyl-4-(4-fluorophenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111165344
4-(2,5-difluorophenyl)-N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109450642
N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723572
N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111165309

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111165484) is N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1nc(C)cs1)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is FVYZDHJARWIIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5S.HI/c1-3-22-20(23-10-4-5-19-24-16(2)15-27-19)26-13-11-25(12-14-26)18-8-6-17(21)7-9-18;/h6-9,15H,3-5,10-14H2,1-2H3,(H,22,23);1H.
What are the key properties of N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111165484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).