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

C16H20FN5S — CID 111035438

IUPACN'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCc1cccc(F)c1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H20FN5S/c17-14-3-1-2-13(12-14)4-5-19-15(18)21-7-9-22(10-8-21)16-20-6-11-23-16/h1-3,6,11-12H,4-5,7-10H2,(H2,18,19)
InChIKeySXDBWSZMQRBQIJ-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.96
Rot. Bonds4

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

N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111035438) has the molecular formula C16H20FN5S and a molecular weight of 333.44 g/mol. Its IUPAC name is N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111035438
Molecular FormulaC16H20FN5S
Molecular Weight333.44 g/mol
Exact Mass333.14
IUPAC NameN'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCc1cccc(F)c1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H20FN5S/c17-14-3-1-2-13(12-14)4-5-19-15(18)21-7-9-22(10-8-21)16-20-6-11-23-16/h1-3,6,11-12H,4-5,7-10H2,(H2,18,19)
InChIKeySXDBWSZMQRBQIJ-UHFFFAOYSA-N
XLogP1.96
TPSA57.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.96
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'}

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Related Compounds

N'-[2-(3-fluorophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111057966
N'-[3-(3-fluoroanilino)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 110032223
4-(1,3-thiazol-2-yl)-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111027405
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747
N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816330
N'-[(2,6-difluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75468898
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111093343
N'-(2-phenylmethoxyethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111600690
N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111821257
N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111069998
N'-[2-(2-methylpyrazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 110050271
N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111030107

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111035438) is N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is N/C(=N\CCc1cccc(F)c1)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is SXDBWSZMQRBQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5S/c17-14-3-1-2-13(12-14)4-5-19-15(18)21-7-9-22(10-8-21)16-20-6-11-23-16/h1-3,6,11-12H,4-5,7-10H2,(H2,18,19).
What are the key properties of N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 333.44 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111035438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).