4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide

C18H28FN5O2S — CID 120973595

IUPAC4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide
SMILESCS(=O)(=O)N1CCCCC1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN5O2S/c1-27(25,26)24-9-3-2-4-17(24)14-21-18(20)23-12-10-22(11-13-23)16-7-5-15(19)6-8-16/h5-8,17H,2-4,9-14H2,1H3,(H2,20,21)
InChIKeyFJXRFOWUXWCZBY-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.08
Rot. Bonds4

About 4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide (PubChem CID 120973595) has the molecular formula C18H28FN5O2S and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide
PubChem CID120973595
Molecular FormulaC18H28FN5O2S
Molecular Weight397.52 g/mol
Exact Mass397.19
IUPAC Name4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide
SMILESCS(=O)(=O)N1CCCCC1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN5O2S/c1-27(25,26)24-9-3-2-4-17(24)14-21-18(20)23-12-10-22(11-13-23)16-7-5-15(19)6-8-16/h5-8,17H,2-4,9-14H2,1H3,(H2,20,21)
InChIKeyFJXRFOWUXWCZBY-UHFFFAOYSA-N
XLogP1.08
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.08
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)piperazin-1-yl]-(1-methylsulfonylpiperidin-2-yl)methanone
CID 16580978
4-(4-fluorophenyl)-N'-[(2-hydroxycyclopentyl)methyl]piperazine-1-carboximidamide
CID 111802822
4-(4-fluorophenyl)-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide
CID 119120037
4-(4-fluorophenyl)-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119120036
4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111752144
4-(4-fluorophenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111040310
4-(4-fluorophenyl)-N'-[(4-methoxycyclohexyl)methyl]piperazine-1-carboximidamide
CID 119148519
4-(4-fluorophenyl)-N'-(oxan-3-ylmethyl)piperazine-1-carboximidamide
CID 119119749
N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111045921
4-(4-fluorophenyl)-N'-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111077564
4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide
CID 109450491
N'-[(4-cyanocyclohexyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 120727905

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide (CID 120973595) is 4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide is CS(=O)(=O)N1CCCCC1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is FJXRFOWUXWCZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5O2S/c1-27(25,26)24-9-3-2-4-17(24)14-21-18(20)23-12-10-22(11-13-23)16-7-5-15(19)6-8-16/h5-8,17H,2-4,9-14H2,1H3,(H2,20,21).
What are the key properties of 4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 397.52 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 120973595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).