4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide

C17H23FN4O4S — CID 123170342

IUPAC4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide
SMILESNC(=NO)N1CCN(C(=O)C2CCS(=O)(=O)CC2)C(c2ccccc2F)C1
InChIInChI=1S/C17H23FN4O4S/c18-14-4-2-1-3-13(14)15-11-21(17(19)20-24)7-8-22(15)16(23)12-5-9-27(25,26)10-6-12/h1-4,12,15,24H,5-11H2,(H2,19,20)
InChIKeyJXODNKINERDWBV-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.54
Rot. Bonds2

About 4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide

4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide (PubChem CID 123170342) has the molecular formula C17H23FN4O4S and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide
PubChem CID123170342
Molecular FormulaC17H23FN4O4S
Molecular Weight398.46 g/mol
Exact Mass398.14
IUPAC Name4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide
SMILESNC(=NO)N1CCN(C(=O)C2CCS(=O)(=O)CC2)C(c2ccccc2F)C1
InChIInChI=1S/C17H23FN4O4S/c18-14-4-2-1-3-13(14)15-11-21(17(19)20-24)7-8-22(15)16(23)12-5-9-27(25,26)10-6-12/h1-4,12,15,24H,5-11H2,(H2,19,20)
InChIKeyJXODNKINERDWBV-UHFFFAOYSA-N
XLogP0.54
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone
CID 118016919
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 118013333
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone
CID 118013362
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 118013302
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone
CID 118013295
[2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 158337331
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone
CID 158688725
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 95568602
2-(2-chlorophenyl)-1-[(2R)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 51855627
5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid
CID 84813811
(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 118013358
[4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 138726624

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide?
The IUPAC name of 4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide (CID 123170342) is 4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide.
What is the SMILES notation for 4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide?
The canonical SMILES for 4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide is NC(=NO)N1CCN(C(=O)C2CCS(=O)(=O)CC2)C(c2ccccc2F)C1.
What is the InChIKey of 4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide?
The InChIKey is JXODNKINERDWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O4S/c18-14-4-2-1-3-13(14)15-11-21(17(19)20-24)7-8-22(15)16(23)12-5-9-27(25,26)10-6-12/h1-4,12,15,24H,5-11H2,(H2,19,20).
What are the key properties of 4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide?
4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide has a molecular weight of 398.46 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide is sourced from PubChem (CID 123170342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).