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

C20H22FN5OS — CID 111148715

IUPAC4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1coc(-c2cccs2)n1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H22FN5OS/c1-22-20(23-13-15-14-27-19(24-15)18-7-4-12-28-18)26-10-8-25(9-11-26)17-6-3-2-5-16(17)21/h2-7,12,14H,8-11,13H2,1H3,(H,22,23)
InChIKeyIDAFOWXMXSSJOZ-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.44
Rot. Bonds4

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

4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111148715) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
PubChem CID111148715
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1coc(-c2cccs2)n1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H22FN5OS/c1-22-20(23-13-15-14-27-19(24-15)18-7-4-12-28-18)26-10-8-25(9-11-26)17-6-3-2-5-16(17)21/h2-7,12,14H,8-11,13H2,1H3,(H,22,23)
InChIKeyIDAFOWXMXSSJOZ-UHFFFAOYSA-N
XLogP3.44
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.44
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'-methyl-4-phenyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
CID 110961005
N',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide
CID 111210817
N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111144851
4-(2-fluorophenyl)-N'-methyl-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119130141
2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 109484640
N',2,2,3,3-pentamethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azetidine-1-carboximidamide;hydroiodide
CID 109451832
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111741907
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109432700
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111746892
1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
CID 24616049
4-(2-fluorophenyl)-N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148870
4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 111148159

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide (CID 111148715) is 4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1coc(-c2cccs2)n1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is IDAFOWXMXSSJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-22-20(23-13-15-14-27-19(24-15)18-7-4-12-28-18)26-10-8-25(9-11-26)17-6-3-2-5-16(17)21/h2-7,12,14H,8-11,13H2,1H3,(H,22,23).
What are the key properties of 4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide?
4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 399.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111148715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).