N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C20H21FN6OS — CID 111091786

IUPACN'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C20H21FN6OS/c21-16-1-3-17(4-2-16)28-18-13-15(5-6-23-18)14-25-19(22)26-8-10-27(11-9-26)20-24-7-12-29-20/h1-7,12-13H,8-11,14H2,(H2,22,25)
InChIKeyINGJXAKZPUIGCE-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.11
Rot. Bonds5

About N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111091786) has the molecular formula C20H21FN6OS and a molecular weight of 412.49 g/mol. Its IUPAC name is N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111091786
Molecular FormulaC20H21FN6OS
Molecular Weight412.49 g/mol
Exact Mass412.15
IUPAC NameN'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C20H21FN6OS/c21-16-1-3-17(4-2-16)28-18-13-15(5-6-23-18)14-25-19(22)26-8-10-27(11-9-26)20-24-7-12-29-20/h1-7,12-13H,8-11,14H2,(H2,22,25)
InChIKeyINGJXAKZPUIGCE-UHFFFAOYSA-N
XLogP3.11
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.11
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'}

Analyze N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747
N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75471225
N'-[(3-fluoro-4-hydroxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111817122
N'-[2-(4-fluorophenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111820342
N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111041259
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111093343
N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111076982
N'-[[4-(diethylamino)-3-fluorophenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111804357
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111095770
N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816330
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111095769

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111091786) is N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is N/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is INGJXAKZPUIGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6OS/c21-16-1-3-17(4-2-16)28-18-13-15(5-6-23-18)14-25-19(22)26-8-10-27(11-9-26)20-24-7-12-29-20/h1-7,12-13H,8-11,14H2,(H2,22,25).
What are the key properties of N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 412.49 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111091786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).