N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide

C20H16N4O4S2 — CID 16906654

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
SMILESCc1nc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)nc(-c3cccs3)c2s1
InChIInChI=1S/C20H16N4O4S2/c1-11-21-18-19(30-11)17(15-3-2-8-29-15)23-24(20(18)26)10-16(25)22-12-4-5-13-14(9-12)28-7-6-27-13/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)
InChIKeyUTWFUMIHABRCOJ-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.30
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide (PubChem CID 16906654) has the molecular formula C20H16N4O4S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
PubChem CID16906654
Molecular FormulaC20H16N4O4S2
Molecular Weight440.51 g/mol
Exact Mass440.06
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
SMILESCc1nc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)nc(-c3cccs3)c2s1
InChIInChI=1S/C20H16N4O4S2/c1-11-21-18-19(30-11)17(15-3-2-8-29-15)23-24(20(18)26)10-16(25)22-12-4-5-13-14(9-12)28-7-6-27-13/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)
InChIKeyUTWFUMIHABRCOJ-UHFFFAOYSA-N
XLogP3.30
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 16906658
N-(1,3-benzodioxol-5-yl)-2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906553
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-(3,4-dichlorophenyl)-2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 16905922
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetamide
CID 17454179
N-(4-ethylphenyl)-2-(4-oxo-2-piperidin-1-yl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 30836620
N-(3-chloro-4-methylphenyl)-2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906115
N-(2,6-dimethylphenyl)-2-(4-oxo-2-piperidin-1-yl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 30836671
4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide
CID 16905883
2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-methylphenyl)acetamide
CID 16906134
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxophthalazin-2-yl)acetamide
CID 9369041
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide
CID 1435098

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide (CID 16906654) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide is Cc1nc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)nc(-c3cccs3)c2s1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide?
The InChIKey is UTWFUMIHABRCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S2/c1-11-21-18-19(30-11)17(15-3-2-8-29-15)23-24(20(18)26)10-16(25)22-12-4-5-13-14(9-12)28-7-6-27-13/h2-5,8-9H,6-7,10H2,1H3,(H,22,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide has a molecular weight of 440.51 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide is sourced from PubChem (CID 16906654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).