N-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide

C21H15BrN4O2S — CID 166333100

IUPACN-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
SMILESO=C(NCc1ncc(Br)s1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C21H15BrN4O2S/c22-15-11-23-16(29-15)12-24-20(27)18-17(13-7-3-1-4-8-13)19(25-26-21(18)28)14-9-5-2-6-10-14/h1-11H,12H2,(H,24,27)(H,26,28)
InChIKeyHAEXTQLUFOXCDF-UHFFFAOYSA-N
MW467.35 g/mol
LogP4.25
Rot. Bonds5

About N-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide

N-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide (PubChem CID 166333100) has the molecular formula C21H15BrN4O2S and a molecular weight of 467.35 g/mol. Its IUPAC name is N-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
PubChem CID166333100
Molecular FormulaC21H15BrN4O2S
Molecular Weight467.35 g/mol
Exact Mass466.01
IUPAC NameN-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
SMILESO=C(NCc1ncc(Br)s1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C21H15BrN4O2S/c22-15-11-23-16(29-15)12-24-20(27)18-17(13-7-3-1-4-8-13)19(25-26-21(18)28)14-9-5-2-6-10-14/h1-11H,12H2,(H,24,27)(H,26,28)
InChIKeyHAEXTQLUFOXCDF-UHFFFAOYSA-N
XLogP4.25
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide?
The IUPAC name of N-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide (CID 166333100) is N-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide.
What is the SMILES notation for N-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide?
The canonical SMILES for N-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide is O=C(NCc1ncc(Br)s1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O.
What is the InChIKey of N-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide?
The InChIKey is HAEXTQLUFOXCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O2S/c22-15-11-23-16(29-15)12-24-20(27)18-17(13-7-3-1-4-8-13)19(25-26-21(18)28)14-9-5-2-6-10-14/h1-11H,12H2,(H,24,27)(H,26,28).
What are the key properties of N-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide?
N-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide has a molecular weight of 467.35 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide is sourced from PubChem (CID 166333100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).