N-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide

C22H22FN3O4S — CID 18584257

IUPACN-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCOc1cc(-c2ccc(SCC(=O)NCc3ccc(F)cc3)nn2)cc(OC)c1OC
InChIInChI=1S/C22H22FN3O4S/c1-28-18-10-15(11-19(29-2)22(18)30-3)17-8-9-21(26-25-17)31-13-20(27)24-12-14-4-6-16(23)7-5-14/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeySKPYFTDHZSXFDA-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.72
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide

N-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 18584257) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
PubChem CID18584257
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCOc1cc(-c2ccc(SCC(=O)NCc3ccc(F)cc3)nn2)cc(OC)c1OC
InChIInChI=1S/C22H22FN3O4S/c1-28-18-10-15(11-19(29-2)22(18)30-3)17-8-9-21(26-25-17)31-13-20(27)24-12-14-4-6-16(23)7-5-14/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeySKPYFTDHZSXFDA-UHFFFAOYSA-N
XLogP3.72
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide (CID 18584257) is N-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide is COc1cc(-c2ccc(SCC(=O)NCc3ccc(F)cc3)nn2)cc(OC)c1OC.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is SKPYFTDHZSXFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-28-18-10-15(11-19(29-2)22(18)30-3)17-8-9-21(26-25-17)31-13-20(27)24-12-14-4-6-16(23)7-5-14/h4-11H,12-13H2,1-3H3,(H,24,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide?
N-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 443.50 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 18584257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).