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

C22H20N4OS2 — CID 16858773

IUPACN-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)c3nc(C)sc23)cc1
InChIInChI=1S/C22H20N4OS2/c1-14-8-10-17(11-9-14)19-21-20(24-15(2)29-21)22(26-25-19)28-13-18(27)23-12-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,23,27)
InChIKeyLHYQSIFUSCLNRS-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.78
Rot. Bonds6

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

N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide (PubChem CID 16858773) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
PubChem CID16858773
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC NameN-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)c3nc(C)sc23)cc1
InChIInChI=1S/C22H20N4OS2/c1-14-8-10-17(11-9-14)19-21-20(24-15(2)29-21)22(26-25-19)28-13-18(27)23-12-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,23,27)
InChIKeyLHYQSIFUSCLNRS-UHFFFAOYSA-N
XLogP4.78
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-(2,5-dimethylphenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858093
2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858086
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-(furan-2-ylmethyl)acetamide
CID 16858374
N-(2-ethyl-6-methylphenyl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858838
ethyl 2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetate
CID 16858803
N-(4-acetylphenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858115
2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-phenylethanone
CID 16858508
N-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858101
N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858434

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide (CID 16858773) is N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)c3nc(C)sc23)cc1.
What is the InChIKey of N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide?
The InChIKey is LHYQSIFUSCLNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c1-14-8-10-17(11-9-14)19-21-20(24-15(2)29-21)22(26-25-19)28-13-18(27)23-12-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,23,27).
What are the key properties of N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide?
N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide has a molecular weight of 420.56 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 16858773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).