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

C22H18N4O3S2 — CID 16858768

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)c3nc(C)sc23)cc1
InChIInChI=1S/C22H18N4O3S2/c1-12-3-5-14(6-4-12)19-21-20(23-13(2)31-21)22(26-25-19)30-10-18(27)24-15-7-8-16-17(9-15)29-11-28-16/h3-9H,10-11H2,1-2H3,(H,24,27)
InChIKeyIFOIWQRZGLENOU-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.83
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide (PubChem CID 16858768) has the molecular formula C22H18N4O3S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
PubChem CID16858768
Molecular FormulaC22H18N4O3S2
Molecular Weight450.55 g/mol
Exact Mass450.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)c3nc(C)sc23)cc1
InChIInChI=1S/C22H18N4O3S2/c1-12-3-5-14(6-4-12)19-21-20(23-13(2)31-21)22(26-25-19)30-10-18(27)24-15-7-8-16-17(9-15)29-11-28-16/h3-9H,10-11H2,1-2H3,(H,24,27)
InChIKeyIFOIWQRZGLENOU-UHFFFAOYSA-N
XLogP4.83
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858243
2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide
CID 16858730
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-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 16858672
2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 16858686
N-(2-ethyl-6-methylphenyl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858838
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-(2,5-dimethylphenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858093
7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858699
N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858773

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)c3nc(C)sc23)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide?
The InChIKey is IFOIWQRZGLENOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S2/c1-12-3-5-14(6-4-12)19-21-20(23-13(2)31-21)22(26-25-19)30-10-18(27)24-15-7-8-16-17(9-15)29-11-28-16/h3-9H,10-11H2,1-2H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide has a molecular weight of 450.55 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 16858768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).