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

C19H14N4O3S3 — CID 16858243

IUPACN-(1,3-benzodioxol-5-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
SMILESCc1nc2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc(-c3cccs3)c2s1
InChIInChI=1S/C19H14N4O3S3/c1-10-20-17-18(29-10)16(14-3-2-6-27-14)22-23-19(17)28-8-15(24)21-11-4-5-12-13(7-11)26-9-25-12/h2-7H,8-9H2,1H3,(H,21,24)
InChIKeyBPKFBXZXYKJPHO-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.58
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide (PubChem CID 16858243) has the molecular formula C19H14N4O3S3 and a molecular weight of 442.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
PubChem CID16858243
Molecular FormulaC19H14N4O3S3
Molecular Weight442.55 g/mol
Exact Mass442.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
SMILESCc1nc2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc(-c3cccs3)c2s1
InChIInChI=1S/C19H14N4O3S3/c1-10-20-17-18(29-10)16(14-3-2-6-27-14)22-23-19(17)28-8-15(24)21-11-4-5-12-13(7-11)26-9-25-12/h2-7H,8-9H2,1H3,(H,21,24)
InChIKeyBPKFBXZXYKJPHO-UHFFFAOYSA-N
XLogP4.58
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
N-(3-methoxyphenyl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858239
N-(2-methylphenyl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858222
N-cyclopentyl-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858247
2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-prop-2-enylacetamide
CID 16858320
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
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-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 16858213
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-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 16814217
2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 16858332
1-(2,3-dihydroindol-1-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]ethanone
CID 16858218

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-7-thiophen-2-yl-[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-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide (CID 16858243) is N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-7-thiophen-2-yl-[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-thiophen-2-yl-[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-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide is Cc1nc2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc(-c3cccs3)c2s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide?
The InChIKey is BPKFBXZXYKJPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S3/c1-10-20-17-18(29-10)16(14-3-2-6-27-14)22-23-19(17)28-8-15(24)21-11-4-5-12-13(7-11)26-9-25-12/h2-7H,8-9H2,1H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide has a molecular weight of 442.55 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 16858243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).