4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide

C19H20FN5OS — CID 111038418

IUPAC4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1coc(-c2cccs2)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN5OS/c20-14-3-5-16(6-4-14)24-7-9-25(10-8-24)19(21)22-12-15-13-26-18(23-15)17-2-1-11-27-17/h1-6,11,13H,7-10,12H2,(H2,21,22)
InChIKeyLLLLJCABNXAOHH-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.18
Rot. Bonds4

About 4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111038418) has the molecular formula C19H20FN5OS and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
PubChem CID111038418
Molecular FormulaC19H20FN5OS
Molecular Weight385.47 g/mol
Exact Mass385.14
IUPAC Name4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1coc(-c2cccs2)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN5OS/c20-14-3-5-16(6-4-14)24-7-9-25(10-8-24)19(21)22-12-15-13-26-18(23-15)17-2-1-11-27-17/h1-6,11,13H,7-10,12H2,(H2,21,22)
InChIKeyLLLLJCABNXAOHH-UHFFFAOYSA-N
XLogP3.18
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.18
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

2-methyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120661143
4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111809309
N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111809397
N'-methyl-4-phenyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
CID 110961005
4-(4-fluorophenyl)-N'-(2-thiophen-2-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111816893
N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111291030
4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111064796
4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 111029896
4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 99812567
ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163188
4-(4-fluorophenyl)-N'-[(4-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 122096482
1-cyclopentyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 119117821

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide (CID 111038418) is 4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide is N/C(=N\Cc1coc(-c2cccs2)n1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is LLLLJCABNXAOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5OS/c20-14-3-5-16(6-4-14)24-7-9-25(10-8-24)19(21)22-12-15-13-26-18(23-15)17-2-1-11-27-17/h1-6,11,13H,7-10,12H2,(H2,21,22).
What are the key properties of 4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 385.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111038418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).