N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide

C22H19N5O3S — CID 135551052

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)Cn3ncc4c([nH]c5ccc(C)cc54)c3=O)sc2c1
InChIInChI=1S/C22H19N5O3S/c1-3-30-13-5-7-17-18(9-13)31-22(25-17)26-19(28)11-27-21(29)20-15(10-23-27)14-8-12(2)4-6-16(14)24-20/h4-10,24H,3,11H2,1-2H3,(H,25,26,28)
InChIKeyABVJHBSOABMBQE-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.83
Rot. Bonds5

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide (PubChem CID 135551052) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
PubChem CID135551052
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)Cn3ncc4c([nH]c5ccc(C)cc54)c3=O)sc2c1
InChIInChI=1S/C22H19N5O3S/c1-3-30-13-5-7-17-18(9-13)31-22(25-17)26-19(28)11-27-21(29)20-15(10-23-27)14-8-12(2)4-6-16(14)24-20/h4-10,24H,3,11H2,1-2H3,(H,25,26,28)
InChIKeyABVJHBSOABMBQE-UHFFFAOYSA-N
XLogP3.83
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 25470450
N-(4-fluorophenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135550934
2-(4-bromo-5-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19517786
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 112830119
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 8883244
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 7926150
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
2-(3,5-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18854078
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051541
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050342
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 17026851
2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 20880126

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide (CID 135551052) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide is CCOc1ccc2nc(NC(=O)Cn3ncc4c([nH]c5ccc(C)cc54)c3=O)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
The InChIKey is ABVJHBSOABMBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-3-30-13-5-7-17-18(9-13)31-22(25-17)26-19(28)11-27-21(29)20-15(10-23-27)14-8-12(2)4-6-16(14)24-20/h4-10,24H,3,11H2,1-2H3,(H,25,26,28).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide has a molecular weight of 433.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide is sourced from PubChem (CID 135551052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).