N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide

C22H18N8OS — CID 122292441

IUPACN-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1cc(C)n(-c2ccc(Nc3ccc(NC(=O)c4ccc5nsnc5c4)cc3)nn2)n1
InChIInChI=1S/C22H18N8OS/c1-13-11-14(2)30(27-13)21-10-9-20(25-26-21)23-16-4-6-17(7-5-16)24-22(31)15-3-8-18-19(12-15)29-32-28-18/h3-12H,1-2H3,(H,23,25)(H,24,31)
InChIKeyDWCKBOBEHXXILO-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.28
Rot. Bonds5

About N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 122292441) has the molecular formula C22H18N8OS and a molecular weight of 442.51 g/mol. Its IUPAC name is N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID122292441
Molecular FormulaC22H18N8OS
Molecular Weight442.51 g/mol
Exact Mass442.13
IUPAC NameN-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1cc(C)n(-c2ccc(Nc3ccc(NC(=O)c4ccc5nsnc5c4)cc3)nn2)n1
InChIInChI=1S/C22H18N8OS/c1-13-11-14(2)30(27-13)21-10-9-20(25-26-21)23-16-4-6-17(7-5-16)24-22(31)15-3-8-18-19(12-15)29-32-28-18/h3-12H,1-2H3,(H,23,25)(H,24,31)
InChIKeyDWCKBOBEHXXILO-UHFFFAOYSA-N
XLogP4.28
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 122292452
3-(dimethylamino)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]benzamide
CID 122292500
N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide
CID 122292555
N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2037551
N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2-methoxypyridine-3-carboxamide
CID 122292561
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122296069
N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2-(3-methylphenyl)acetamide
CID 122292474
N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2-pyrazol-1-ylacetamide
CID 122292562
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122317139
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122286994
N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 122292449
N-phenyl-2,1,3-benzothiadiazole-5-carboxamide
CID 684852

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 122292441) is N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide is Cc1cc(C)n(-c2ccc(Nc3ccc(NC(=O)c4ccc5nsnc5c4)cc3)nn2)n1.
What is the InChIKey of N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is DWCKBOBEHXXILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8OS/c1-13-11-14(2)30(27-13)21-10-9-20(25-26-21)23-16-4-6-17(7-5-16)24-22(31)15-3-8-18-19(12-15)29-32-28-18/h3-12H,1-2H3,(H,23,25)(H,24,31).
What are the key properties of N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 442.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 122292441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).