N'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H25FIN5OS — CID 111752691

IUPACN'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCC(C/N=C(\N)N1CCN(c2nccs2)CC1)Oc1ccccc1F.I
InChIInChI=1S/C18H24FN5OS.HI/c1-2-14(25-16-6-4-3-5-15(16)19)13-22-17(20)23-8-10-24(11-9-23)18-21-7-12-26-18;/h3-7,12,14H,2,8-11,13H2,1H3,(H2,20,22);1H
InChIKeyQDNGMPASZFIDEK-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.19
Rot. Bonds6

About N'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111752691) has the molecular formula C18H25FIN5OS and a molecular weight of 505.40 g/mol. Its IUPAC name is N'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111752691
Molecular FormulaC18H25FIN5OS
Molecular Weight505.40 g/mol
Exact Mass505.08
IUPAC NameN'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCC(C/N=C(\N)N1CCN(c2nccs2)CC1)Oc1ccccc1F.I
InChIInChI=1S/C18H24FN5OS.HI/c1-2-14(25-16-6-4-3-5-15(16)19)13-22-17(20)23-8-10-24(11-9-23)18-21-7-12-26-18;/h3-7,12,14H,2,8-11,13H2,1H3,(H2,20,22);1H
InChIKeyQDNGMPASZFIDEK-UHFFFAOYSA-N
XLogP3.19
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111800348
N'-[2-(2-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111820606
N'-[2-(2-fluorophenoxy)butyl]morpholine-4-carboximidamide
CID 111752728
N'-[2-(4-fluorophenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111820342
N'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111814388
N'-[(2,6-difluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75468898
N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111030107
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111811249
N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111757958
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051871
N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111101386

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111752691) is N'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is CCC(C/N=C(\N)N1CCN(c2nccs2)CC1)Oc1ccccc1F.I.
What is the InChIKey of N'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QDNGMPASZFIDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5OS.HI/c1-2-14(25-16-6-4-3-5-15(16)19)13-22-17(20)23-8-10-24(11-9-23)18-21-7-12-26-18;/h3-7,12,14H,2,8-11,13H2,1H3,(H2,20,22);1H.
What are the key properties of N'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111752691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).