cyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione

C17H21FN5O2PS — CID 166103515

IUPACcyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione
SMILESC1CC1.O=C1C(=O)N(Cc2ccc(-c3nccs3)nn2)CCN1CCPF
InChIInChI=1S/C14H15FN5O2PS.C3H6/c15-23-7-6-19-4-5-20(14(22)13(19)21)9-10-1-2-11(18-17-10)12-16-3-8-24-12;1-2-3-1/h1-3,8,23H,4-7,9H2;1-3H2
InChIKeyXCCWUCYHEMJSFD-UHFFFAOYSA-N
MW409.43 g/mol
LogP2.50
Rot. Bonds6

About cyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione

cyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione (PubChem CID 166103515) has the molecular formula C17H21FN5O2PS and a molecular weight of 409.43 g/mol. Its IUPAC name is cyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Namecyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione
PubChem CID166103515
Molecular FormulaC17H21FN5O2PS
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Namecyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione
SMILESC1CC1.O=C1C(=O)N(Cc2ccc(-c3nccs3)nn2)CCN1CCPF
InChIInChI=1S/C14H15FN5O2PS.C3H6/c15-23-7-6-19-4-5-20(14(22)13(19)21)9-10-1-2-11(18-17-10)12-16-3-8-24-12;1-2-3-1/h1-3,8,23H,4-7,9H2;1-3H2
InChIKeyXCCWUCYHEMJSFD-UHFFFAOYSA-N
XLogP2.50
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione
CID 166103687
2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-thiazole
CID 151399077
1-[2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]ethyl]imidazolidin-2-one
CID 155915665
1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione
CID 113463135
1-[(5-chloropyrazin-2-yl)methyl]-4-propylpiperazine-2,3-dione
CID 103054656
1-cyclopentyl-4-[[6-(1,5-dihydrotriazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione
CID 166103798
4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one
CID 102888760
N'-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023136
2-(5,6,7,8-tetrahydroquinolin-2-yl)-1,3-thiazole
CID 159575387
1-methyl-4-[[2-(methylamino)pyrimidin-4-yl]methyl]piperazine-2,3-dione
CID 112751343
2-[2-(1,3-thiazol-2-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59722799
[1-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]pyrrolidin-2-yl]methanamine
CID 103279299

Frequently Asked Questions

What is the IUPAC name of cyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione?
The IUPAC name of cyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione (CID 166103515) is cyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione.
What is the SMILES notation for cyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione?
The canonical SMILES for cyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione is C1CC1.O=C1C(=O)N(Cc2ccc(-c3nccs3)nn2)CCN1CCPF.
What is the InChIKey of cyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione?
The InChIKey is XCCWUCYHEMJSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN5O2PS.C3H6/c15-23-7-6-19-4-5-20(14(22)13(19)21)9-10-1-2-11(18-17-10)12-16-3-8-24-12;1-2-3-1/h1-3,8,23H,4-7,9H2;1-3H2.
What are the key properties of cyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione?
cyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione has a molecular weight of 409.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;1-(2-fluorophosphanylethyl)-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 166103515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).