3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide

C18H19N7O4S — CID 122327357

IUPAC3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCc1ccn(-c2ccc(NCCNS(=O)(=O)c3ccc4oc(=O)n(C)c4c3)nn2)n1
InChIInChI=1S/C18H19N7O4S/c1-12-7-10-25(23-12)17-6-5-16(21-22-17)19-8-9-20-30(27,28)13-3-4-15-14(11-13)24(2)18(26)29-15/h3-7,10-11,20H,8-9H2,1-2H3,(H,19,21)
InChIKeyGALRYBDFGZOKCP-UHFFFAOYSA-N
MW429.46 g/mol
LogP0.81
Rot. Bonds7

About 3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide

3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide (PubChem CID 122327357) has the molecular formula C18H19N7O4S and a molecular weight of 429.46 g/mol. Its IUPAC name is 3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
PubChem CID122327357
Molecular FormulaC18H19N7O4S
Molecular Weight429.46 g/mol
Exact Mass429.12
IUPAC Name3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCc1ccn(-c2ccc(NCCNS(=O)(=O)c3ccc4oc(=O)n(C)c4c3)nn2)n1
InChIInChI=1S/C18H19N7O4S/c1-12-7-10-25(23-12)17-6-5-16(21-22-17)19-8-9-20-30(27,28)13-3-4-15-14(11-13)24(2)18(26)29-15/h3-7,10-11,20H,8-9H2,1-2H3,(H,19,21)
InChIKeyGALRYBDFGZOKCP-UHFFFAOYSA-N
XLogP0.81
TPSA136.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide
CID 122292909
4-ethoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122327122
2-methoxy-5-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]benzamide
CID 122327373
3-methyl-N-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 122305304
1,2-dimethyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]imidazole-4-sulfonamide
CID 122327369
N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122328481
3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide
CID 122314444
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122293232
2,4-diethoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122327407
N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1-phenylmethanesulfonamide
CID 16654390
3-chloro-4-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328513
1-(2-fluorophenyl)-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]methanesulfonamide
CID 122327359

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide (CID 122327357) is 3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide is Cc1ccn(-c2ccc(NCCNS(=O)(=O)c3ccc4oc(=O)n(C)c4c3)nn2)n1.
What is the InChIKey of 3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
The InChIKey is GALRYBDFGZOKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O4S/c1-12-7-10-25(23-12)17-6-5-16(21-22-17)19-8-9-20-30(27,28)13-3-4-15-14(11-13)24(2)18(26)29-15/h3-7,10-11,20H,8-9H2,1-2H3,(H,19,21).
What are the key properties of 3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide has a molecular weight of 429.46 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122327357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).