2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C23H20N6O3S2 — CID 12006095

IUPAC2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccc(C)cc5s4)nn23)cc1OC
InChIInChI=1S/C23H20N6O3S2/c1-13-4-6-15-18(10-13)34-23(24-15)25-20(30)12-33-21-9-8-19-26-27-22(29(19)28-21)14-5-7-16(31-2)17(11-14)32-3/h4-11H,12H2,1-3H3,(H,24,25,30)
InChIKeyODVRZDGYVBUNSQ-UHFFFAOYSA-N
MW492.59 g/mol
LogP4.46
Rot. Bonds7

About 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 12006095) has the molecular formula C23H20N6O3S2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID12006095
Molecular FormulaC23H20N6O3S2
Molecular Weight492.59 g/mol
Exact Mass492.10
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccc(C)cc5s4)nn23)cc1OC
InChIInChI=1S/C23H20N6O3S2/c1-13-4-6-15-18(10-13)34-23(24-15)25-20(30)12-33-21-9-8-19-26-27-22(29(19)28-21)14-5-7-16(31-2)17(11-14)32-3/h4-11H,12H2,1-3H3,(H,24,25,30)
InChIKeyODVRZDGYVBUNSQ-UHFFFAOYSA-N
XLogP4.46
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-(4-methoxyphenyl)-2-thiazolyl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetamide
CID 1374043
N-(1,3-benzothiazol-2-yl)-2-{[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
CID 12005916
N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2196101
N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]thio]acetamide
CID 2196287
N-(benzo[d]thiazol-2-yl)-2-((3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)acetamide
CID 12005902
2-((3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide
CID 12005911
N4-(4-(benzo[d]thiazol-2-yl)phenyl)-6,7-dimethoxy-N2-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 44564955
2-[3-(ethylsulfanyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-1-yl]-1,3-benzothiazole
CID 663538
N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2197444
2-((3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-N-(thiazol-2-yl)acetamide
CID 12006092
N-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 71624129
7-(3,4-dimethoxyphenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 71624254

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 12006095) is 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccc(C)cc5s4)nn23)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is ODVRZDGYVBUNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S2/c1-13-4-6-15-18(10-13)34-23(24-15)25-20(30)12-33-21-9-8-19-26-27-22(29(19)28-21)14-5-7-16(31-2)17(11-14)32-3/h4-11H,12H2,1-3H3,(H,24,25,30).
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 492.59 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 12006095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).