2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

C20H16FN3O3S — CID 7502905

IUPAC2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)NCc1ccc(F)cc1
InChIInChI=1S/C20H16FN3O3S/c21-15-4-1-13(2-5-15)10-22-19(25)11-28-20-8-6-16(23-24-20)14-3-7-17-18(9-14)27-12-26-17/h1-9H,10-12H2,(H,22,25)
InChIKeyXUKACFQNLKNBND-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.42
Rot. Bonds6

About 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 7502905) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID7502905
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)NCc1ccc(F)cc1
InChIInChI=1S/C20H16FN3O3S/c21-15-4-1-13(2-5-15)10-22-19(25)11-28-20-8-6-16(23-24-20)14-3-7-17-18(9-14)27-12-26-17/h1-9H,10-12H2,(H,22,25)
InChIKeyXUKACFQNLKNBND-UHFFFAOYSA-N
XLogP3.42
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 7502905) is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is O=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is XUKACFQNLKNBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c21-15-4-1-13(2-5-15)10-22-19(25)11-28-20-8-6-16(23-24-20)14-3-7-17-18(9-14)27-12-26-17/h1-9H,10-12H2,(H,22,25).
What are the key properties of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 397.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 7502905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).