4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide

C21H28FN5S — CID 111029896

IUPAC4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide
SMILESN/C(=N\CC(c1cccs1)N1CCCC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H28FN5S/c22-17-5-7-18(8-6-17)25-11-13-27(14-12-25)21(23)24-16-19(20-4-3-15-28-20)26-9-1-2-10-26/h3-8,15,19H,1-2,9-14,16H2,(H2,23,24)
InChIKeyQIHCPAWAXRINPL-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.16
Rot. Bonds5

About 4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide (PubChem CID 111029896) has the molecular formula C21H28FN5S and a molecular weight of 401.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide
PubChem CID111029896
Molecular FormulaC21H28FN5S
Molecular Weight401.56 g/mol
Exact Mass401.20
IUPAC Name4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide
SMILESN/C(=N\CC(c1cccs1)N1CCCC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H28FN5S/c22-17-5-7-18(8-6-17)25-11-13-27(14-12-25)21(23)24-16-19(20-4-3-15-28-20)26-9-1-2-10-26/h3-8,15,19H,1-2,9-14,16H2,(H2,23,24)
InChIKeyQIHCPAWAXRINPL-UHFFFAOYSA-N
XLogP3.16
TPSA48.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.16
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

4-(4-fluorophenyl)-N'-(2-thiophen-2-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111816893
N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide
CID 111027067
N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111027061
2-methyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)morpholine-4-carboximidamide
CID 120661078
4-(4-fluorophenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111040310
N'-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]morpholine-4-carboximidamide
CID 111029048
N'-[2-(diethylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111055396
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
N'-(2-bromoprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119120602
4-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111819375
2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111083309

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide (CID 111029896) is 4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide is N/C(=N\CC(c1cccs1)N1CCCC1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
The InChIKey is QIHCPAWAXRINPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5S/c22-17-5-7-18(8-6-17)25-11-13-27(14-12-25)21(23)24-16-19(20-4-3-15-28-20)26-9-1-2-10-26/h3-8,15,19H,1-2,9-14,16H2,(H2,23,24).
What are the key properties of 4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide has a molecular weight of 401.56 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111029896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).