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

C22H19FN4OS2 — CID 16858382

IUPAC2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)c3sc(C)nc23)cc1
InChIInChI=1S/C22H19FN4OS2/c1-13-3-5-15(6-4-13)11-24-18(28)12-29-22-20-21(30-14(2)25-20)19(26-27-22)16-7-9-17(23)10-8-16/h3-10H,11-12H2,1-2H3,(H,24,28)
InChIKeyGIIAOQHPVQXPCV-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.92
Rot. Bonds6

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

2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 16858382) has the molecular formula C22H19FN4OS2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID16858382
Molecular FormulaC22H19FN4OS2
Molecular Weight438.55 g/mol
Exact Mass438.10
IUPAC Name2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)c3sc(C)nc23)cc1
InChIInChI=1S/C22H19FN4OS2/c1-13-3-5-15(6-4-13)11-24-18(28)12-29-22-20-21(30-14(2)25-20)19(26-27-22)16-7-9-17(23)10-8-16/h3-10H,11-12H2,1-2H3,(H,24,28)
InChIKeyGIIAOQHPVQXPCV-UHFFFAOYSA-N
XLogP4.92
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858774
N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858773
2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 16858374
N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858434
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]-1-(4-methoxyphenyl)ethanone
CID 16858419
ethyl 2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetate
CID 16858803
2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 16858413
N-(2-ethyl-6-methylphenyl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858838
4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine
CID 16858791
N-(2,5-dimethylphenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858093
N-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858768

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 16858382) is 2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)c3sc(C)nc23)cc1.
What is the InChIKey of 2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is GIIAOQHPVQXPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS2/c1-13-3-5-15(6-4-13)11-24-18(28)12-29-22-20-21(30-14(2)25-20)19(26-27-22)16-7-9-17(23)10-8-16/h3-10H,11-12H2,1-2H3,(H,24,28).
What are the key properties of 2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 438.55 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 16858382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).