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

C23H20N6O2S2 — CID 12005911

IUPAC2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccc(C)cc5s4)nn23)cc1
InChIInChI=1S/C23H20N6O2S2/c1-3-31-16-7-5-15(6-8-16)22-27-26-19-10-11-21(28-29(19)22)32-13-20(30)25-23-24-17-9-4-14(2)12-18(17)33-23/h4-12H,3,13H2,1-2H3,(H,24,25,30)
InChIKeyYJCBZEIJYAHPTN-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.84
Rot. Bonds7

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

2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 12005911) has the molecular formula C23H20N6O2S2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-[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-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID12005911
Molecular FormulaC23H20N6O2S2
Molecular Weight476.59 g/mol
Exact Mass476.11
IUPAC Name2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccc(C)cc5s4)nn23)cc1
InChIInChI=1S/C23H20N6O2S2/c1-3-31-16-7-5-15(6-8-16)22-27-26-19-10-11-21(28-29(19)22)32-13-20(30)25-23-24-17-9-4-14(2)12-18(17)33-23/h4-12H,3,13H2,1-2H3,(H,24,25,30)
InChIKeyYJCBZEIJYAHPTN-UHFFFAOYSA-N
XLogP4.84
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]acetamide
CID 1172084
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
2-(5,5-Dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-ylsulfanyl)-N-(6-methoxy-benzothiazol-2-yl)-acetamide
CID 651271
2-(8-Methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 1172037
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-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide
CID 12006095
2-{4-[1-(1,3-Benzothiazol-2-YL)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-4-YL]phenoxy}acetamide
CID 135823431
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethoxyphenyl)-[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-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 12005911) is 2-[[3-(4-ethoxyphenyl)-[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-(4-ethoxyphenyl)-[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-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccc(C)cc5s4)nn23)cc1.
What is the InChIKey of 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is YJCBZEIJYAHPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S2/c1-3-31-16-7-5-15(6-8-16)22-27-26-19-10-11-21(28-29(19)22)32-13-20(30)25-23-24-17-9-4-14(2)12-18(17)33-23/h4-12H,3,13H2,1-2H3,(H,24,25,30).
What are the key properties of 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-[[3-(4-ethoxyphenyl)-[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 476.59 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethoxyphenyl)-[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 12005911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).