N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide

C22H19FN4OS2 — CID 16858434

IUPACN-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
SMILESCc1nc2c(SCC(=O)Nc3c(C)cccc3C)nnc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C22H19FN4OS2/c1-12-5-4-6-13(2)18(12)25-17(28)11-29-22-20-21(30-14(3)24-20)19(26-27-22)15-7-9-16(23)10-8-15/h4-10H,11H2,1-3H3,(H,25,28)
InChIKeyMLWLTQQALKXUIU-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.55
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide

N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide (PubChem CID 16858434) has the molecular formula C22H19FN4OS2 and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
PubChem CID16858434
Molecular FormulaC22H19FN4OS2
Molecular Weight438.55 g/mol
Exact Mass438.10
IUPAC NameN-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
SMILESCc1nc2c(SCC(=O)Nc3c(C)cccc3C)nnc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C22H19FN4OS2/c1-12-5-4-6-13(2)18(12)25-17(28)11-29-22-20-21(30-14(3)24-20)19(26-27-22)15-7-9-16(23)10-8-15/h4-10H,11H2,1-3H3,(H,25,28)
InChIKeyMLWLTQQALKXUIU-UHFFFAOYSA-N
XLogP5.55
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethyl-6-methylphenyl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858838
2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 16858755
2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16858382
N-[(4-fluorophenyl)methyl]-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858774
2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 16858374
2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 16858419
N-(2,5-dimethylphenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858093
N-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858101
N-(3-chloro-4-fluorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858199
N-(4-acetylphenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858115
N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858773
2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858086

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide (CID 16858434) is N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide is Cc1nc2c(SCC(=O)Nc3c(C)cccc3C)nnc(-c3ccc(F)cc3)c2s1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide?
The InChIKey is MLWLTQQALKXUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS2/c1-12-5-4-6-13(2)18(12)25-17(28)11-29-22-20-21(30-14(3)24-20)19(26-27-22)15-7-9-16(23)10-8-15/h4-10H,11H2,1-3H3,(H,25,28).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide?
N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide has a molecular weight of 438.55 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 16858434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).