N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide

C24H19N5O2S — CID 122307132

IUPACN-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ncn(-c2ccc(Oc3ccc(NC(=O)c4cc5ccccc5s4)cc3)nn2)c1C
InChIInChI=1S/C24H19N5O2S/c1-15-16(2)29(14-25-15)22-11-12-23(28-27-22)31-19-9-7-18(8-10-19)26-24(30)21-13-17-5-3-4-6-20(17)32-21/h3-14H,1-2H3,(H,26,30)
InChIKeyHHNAVJSWHUNLQJ-UHFFFAOYSA-N
MW441.52 g/mol
LogP5.54
Rot. Bonds5

About N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide

N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 122307132) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide
PubChem CID122307132
Molecular FormulaC24H19N5O2S
Molecular Weight441.52 g/mol
Exact Mass441.13
IUPAC NameN-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ncn(-c2ccc(Oc3ccc(NC(=O)c4cc5ccccc5s4)cc3)nn2)c1C
InChIInChI=1S/C24H19N5O2S/c1-15-16(2)29(14-25-15)22-11-12-23(28-27-22)31-19-9-7-18(8-10-19)26-24(30)21-13-17-5-3-4-6-20(17)32-21/h3-14H,1-2H3,(H,26,30)
InChIKeyHHNAVJSWHUNLQJ-UHFFFAOYSA-N
XLogP5.54
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]quinoline-2-carboxamide
CID 122307057
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-methoxybenzamide
CID 122306895
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 122307141
2-chloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-fluorobenzamide
CID 122306929
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-2-(trifluoromethoxy)benzamide
CID 122307129
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]butanamide
CID 122306878
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-fluoro-4-methoxybenzamide
CID 122307134
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide
CID 122307143
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide
CID 122313392
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 122307107
2-cyclopropyl-N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]acetamide
CID 122307126
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-(4-methoxy-2-methylphenyl)urea
CID 122306959

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide (CID 122307132) is N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide is Cc1ncn(-c2ccc(Oc3ccc(NC(=O)c4cc5ccccc5s4)cc3)nn2)c1C.
What is the InChIKey of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HHNAVJSWHUNLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S/c1-15-16(2)29(14-25-15)22-11-12-23(28-27-22)31-19-9-7-18(8-10-19)26-24(30)21-13-17-5-3-4-6-20(17)32-21/h3-14H,1-2H3,(H,26,30).
What are the key properties of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide?
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 122307132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).