4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one

C20H20FN5O2S — CID 16676540

IUPAC4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
SMILESNc1cc(-c2cccs2)nn(CC(=O)N2CCN(c3ccccc3F)CC2)c1=O
InChIInChI=1S/C20H20FN5O2S/c21-14-4-1-2-5-17(14)24-7-9-25(10-8-24)19(27)13-26-20(28)15(22)12-16(23-26)18-6-3-11-29-18/h1-6,11-12H,7-10,13,22H2
InChIKeyXFOQARVANXJSSS-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.04
Rot. Bonds4

About 4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one

4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 16676540) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID16676540
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
SMILESNc1cc(-c2cccs2)nn(CC(=O)N2CCN(c3ccccc3F)CC2)c1=O
InChIInChI=1S/C20H20FN5O2S/c21-14-4-1-2-5-17(14)24-7-9-25(10-8-24)19(27)13-26-20(28)15(22)12-16(23-26)18-6-3-11-29-18/h1-6,11-12H,7-10,13,22H2
InChIKeyXFOQARVANXJSSS-UHFFFAOYSA-N
XLogP2.04
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-Fluorophenyl)-4-[3-(2-thienyl)acryloyl]piperazine
CID 845054
1-(4-Fluorophenyl)-4-[3-(2-thienyl)acryloyl]piperazine
CID 840243
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetamide
CID 6890230
N-(4-Bromo-phenyl)-2-(6-oxo-3-thiophen-2-yl-6H-pyridazin-1-yl)-acetamide
CID 6499066
6-{2-[4-(2-Fluorophenyl)piperazin-1-YL]-2-oxoethyl}-6H,7H-thieno[2,3-D]pyridazin-7-one
CID 16010193
N-[2-({2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}amino)-2-oxoethyl]thiophene-2-carboxamide
CID 3243808
1-(2-Fluorophenyl)-4-(thiophen-2-ylmethylideneamino)piperazine-2,5-dione
CID 2816712
1-(2-fluorophenyl)-4-[(Z)-thiophen-2-ylmethylideneamino]piperazine-2,5-dione
CID 5714981
N-(3,4-difluorophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
CID 7659576
N-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
CID 7659589
1-(2-fluorophenyl)-4-[(E)-thiophen-2-ylmethylideneamino]piperazine-2,5-dione
CID 9584011
6-{2-[4-(4-Fluorophenyl)piperazin-1-YL]-2-oxoethyl}-6H,7H-thieno[2,3-D]pyridazin-7-one
CID 16010197

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one (CID 16676540) is 4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one is Nc1cc(-c2cccs2)nn(CC(=O)N2CCN(c3ccccc3F)CC2)c1=O.
What is the InChIKey of 4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is XFOQARVANXJSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c21-14-4-1-2-5-17(14)24-7-9-25(10-8-24)19(27)13-26-20(28)15(22)12-16(23-26)18-6-3-11-29-18/h1-6,11-12H,7-10,13,22H2.
What are the key properties of 4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one?
4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 413.48 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 16676540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).