N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C18H22FN5O2S — CID 111069998

IUPACN'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H22FN5O2S/c19-15-9-13(16-14(10-15)11-25-12-26-16)1-2-21-17(20)23-4-6-24(7-5-23)18-22-3-8-27-18/h3,8-10H,1-2,4-7,11-12H2,(H2,20,21)
InChIKeyINHFSDYBEXGKOO-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.83
Rot. Bonds4

About N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111069998) has the molecular formula C18H22FN5O2S and a molecular weight of 391.47 g/mol. Its IUPAC name is N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111069998
Molecular FormulaC18H22FN5O2S
Molecular Weight391.47 g/mol
Exact Mass391.15
IUPAC NameN'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H22FN5O2S/c19-15-9-13(16-14(10-15)11-25-12-26-16)1-2-21-17(20)23-4-6-24(7-5-23)18-22-3-8-27-18/h3,8-10H,1-2,4-7,11-12H2,(H2,20,21)
InChIKeyINHFSDYBEXGKOO-UHFFFAOYSA-N
XLogP1.83
TPSA76.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide
CID 111069990
N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111035438
N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111030107
N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 119121394
N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111034985
N'-[2-(2-methylpyrazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 110050271
N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111072065
N'-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111060215
N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111822090
N'-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111072326
N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111076982
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747

Frequently Asked Questions

What is the IUPAC name of N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111069998) is N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is N/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is INHFSDYBEXGKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2S/c19-15-9-13(16-14(10-15)11-25-12-26-16)1-2-21-17(20)23-4-6-24(7-5-23)18-22-3-8-27-18/h3,8-10H,1-2,4-7,11-12H2,(H2,20,21).
What are the key properties of N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 391.47 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111069998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).