N-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide

C23H22FN5O3S — CID 53108939

IUPACN-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
SMILESO=C(CSc1ccc(N2CCN(c3ccc(F)cc3)CC2)nn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H22FN5O3S/c24-16-1-4-18(5-2-16)28-9-11-29(12-10-28)21-7-8-23(27-26-21)33-14-22(30)25-17-3-6-19-20(13-17)32-15-31-19/h1-8,13H,9-12,14-15H2,(H,25,30)
InChIKeyXAXYANJDINRKGG-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.40
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide (PubChem CID 53108939) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
PubChem CID53108939
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
SMILESO=C(CSc1ccc(N2CCN(c3ccc(F)cc3)CC2)nn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H22FN5O3S/c24-16-1-4-18(5-2-16)28-9-11-29(12-10-28)21-7-8-23(27-26-21)33-14-22(30)25-17-3-6-19-20(13-17)32-15-31-19/h1-8,13H,9-12,14-15H2,(H,25,30)
InChIKeyXAXYANJDINRKGG-UHFFFAOYSA-N
XLogP3.40
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethylphenyl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53108943
N-(4-ethylphenyl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53108952
N-(3,5-dimethoxyphenyl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53108933
1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide
CID 50826108
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7206319
1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826102
N-(1,3-benzodioxol-5-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
CID 7207522
N-(1,3-benzodioxol-5-yl)-4-(6-morpholin-4-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122335144
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815075
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390476
N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 17429171
N-(1,3-benzodioxol-5-yl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334562

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide (CID 53108939) is N-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide is O=C(CSc1ccc(N2CCN(c3ccc(F)cc3)CC2)nn1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide?
The InChIKey is XAXYANJDINRKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c24-16-1-4-18(5-2-16)28-9-11-29(12-10-28)21-7-8-23(27-26-21)33-14-22(30)25-17-3-6-19-20(13-17)32-15-31-19/h1-8,13H,9-12,14-15H2,(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide has a molecular weight of 467.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 53108939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).