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

C20H16N4O4S2 — CID 16858686

IUPAC2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1nc2c(SCC(=O)NCc3ccco3)nnc(-c3ccc4c(c3)OCO4)c2s1
InChIInChI=1S/C20H16N4O4S2/c1-11-22-18-19(30-11)17(12-4-5-14-15(7-12)28-10-27-14)23-24-20(18)29-9-16(25)21-8-13-3-2-6-26-13/h2-7H,8-10H2,1H3,(H,21,25)
InChIKeyDGRJXTHOLYIWPM-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.79
Rot. Bonds6

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

2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 16858686) has the molecular formula C20H16N4O4S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID16858686
Molecular FormulaC20H16N4O4S2
Molecular Weight440.51 g/mol
Exact Mass440.06
IUPAC Name2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1nc2c(SCC(=O)NCc3ccco3)nnc(-c3ccc4c(c3)OCO4)c2s1
InChIInChI=1S/C20H16N4O4S2/c1-11-22-18-19(30-11)17(12-4-5-14-15(7-12)28-10-27-14)23-24-20(18)29-9-16(25)21-8-13-3-2-6-26-13/h2-7H,8-10H2,1H3,(H,21,25)
InChIKeyDGRJXTHOLYIWPM-UHFFFAOYSA-N
XLogP3.79
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide with MolForge

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Related Compounds

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-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide
CID 16858730
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
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-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2706987
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
N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858773
7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858699
2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16858382
2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 16858755
N-(furan-2-ylmethyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 4218299
2-(1,3-benzodioxol-5-ylamino)-N-(furan-2-ylmethyl)acetamide
CID 108996348

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 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) is 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is Cc1nc2c(SCC(=O)NCc3ccco3)nnc(-c3ccc4c(c3)OCO4)c2s1.
What is the InChIKey of 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is DGRJXTHOLYIWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S2/c1-11-22-18-19(30-11)17(12-4-5-14-15(7-12)28-10-27-14)23-24-20(18)29-9-16(25)21-8-13-3-2-6-26-13/h2-7H,8-10H2,1H3,(H,21,25).
What are the key properties of 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 440.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 16858686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).