N'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C18H24F2N6S — CID 111814388

IUPACN'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCN(C)C(C/N=C(\N)N1CCN(c2nccs2)CC1)c1c(F)cccc1F
InChIInChI=1S/C18H24F2N6S/c1-24(2)15(16-13(19)4-3-5-14(16)20)12-23-17(21)25-7-9-26(10-8-25)18-22-6-11-27-18/h3-6,11,15H,7-10,12H2,1-2H3,(H2,21,23)
InChIKeyFFTHOLABDBXPRM-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.16
Rot. Bonds5

About N'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111814388) has the molecular formula C18H24F2N6S and a molecular weight of 394.50 g/mol. Its IUPAC name is N'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111814388
Molecular FormulaC18H24F2N6S
Molecular Weight394.50 g/mol
Exact Mass394.18
IUPAC NameN'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCN(C)C(C/N=C(\N)N1CCN(c2nccs2)CC1)c1c(F)cccc1F
InChIInChI=1S/C18H24F2N6S/c1-24(2)15(16-13(19)4-3-5-14(16)20)12-23-17(21)25-7-9-26(10-8-25)18-22-6-11-27-18/h3-6,11,15H,7-10,12H2,1-2H3,(H2,21,23)
InChIKeyFFTHOLABDBXPRM-UHFFFAOYSA-N
XLogP2.16
TPSA60.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.16
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'}

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Related Compounds

N'-[(2,6-difluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75468898
N'-[2-(2-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111752691
N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111757959
N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111035438
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[2-(4-fluorophenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111820342
N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111757958
N'-[2-(dimethylamino)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111028763
N'-[(3-fluoro-4-hydroxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111817122
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747
N'-[2-(2-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111820606
N'-[[4-(diethylamino)-3-fluorophenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111804357

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111814388) is N'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is CN(C)C(C/N=C(\N)N1CCN(c2nccs2)CC1)c1c(F)cccc1F.
What is the InChIKey of N'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is FFTHOLABDBXPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N6S/c1-24(2)15(16-13(19)4-3-5-14(16)20)12-23-17(21)25-7-9-26(10-8-25)18-22-6-11-27-18/h3-6,11,15H,7-10,12H2,1-2H3,(H2,21,23).
What are the key properties of N'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 394.50 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111814388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).