2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide

C18H17N7O4S — CID 122289513

IUPAC2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide
SMILESO=c1[nH]c2cc(S(=O)(=O)NCCNc3ccc(Nc4cccnc4)nn3)ccc2o1
InChIInChI=1S/C18H17N7O4S/c26-18-23-14-10-13(3-4-15(14)29-18)30(27,28)21-9-8-20-16-5-6-17(25-24-16)22-12-2-1-7-19-11-12/h1-7,10-11,21H,8-9H2,(H,20,24)(H,22,25)(H,23,26)
InChIKeyASRYQTHPEHWTAD-UHFFFAOYSA-N
MW427.45 g/mol
LogP1.44
Rot. Bonds8

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

2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 122289513) has the molecular formula C18H17N7O4S and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide
PubChem CID122289513
Molecular FormulaC18H17N7O4S
Molecular Weight427.45 g/mol
Exact Mass427.11
IUPAC Name2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide
SMILESO=c1[nH]c2cc(S(=O)(=O)NCCNc3ccc(Nc4cccnc4)nn3)ccc2o1
InChIInChI=1S/C18H17N7O4S/c26-18-23-14-10-13(3-4-15(14)29-18)30(27,28)21-9-8-20-16-5-6-17(25-24-16)22-12-2-1-7-19-11-12/h1-7,10-11,21H,8-9H2,(H,20,24)(H,22,25)(H,23,26)
InChIKeyASRYQTHPEHWTAD-UHFFFAOYSA-N
XLogP1.44
TPSA154.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide with MolForge

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Related Compounds

N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122327016
N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,2-oxazole-4-sulfonamide
CID 122289528
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122293232
3,5-dimethyl-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1H-pyrazole-4-sulfonamide
CID 122289503
N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122289537
N-butyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 110760630
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122294021
N-[2-(dimethylamino)ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 110760642
N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122328481
2-oxo-N-(2-thiophen-2-ylethyl)-3H-1,3-benzoxazole-5-sulfonamide
CID 110760667
N-[[5-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 122289533
2-oxo-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110665410

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide (CID 122289513) is 2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide is O=c1[nH]c2cc(S(=O)(=O)NCCNc3ccc(Nc4cccnc4)nn3)ccc2o1.
What is the InChIKey of 2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide?
The InChIKey is ASRYQTHPEHWTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O4S/c26-18-23-14-10-13(3-4-15(14)29-18)30(27,28)21-9-8-20-16-5-6-17(25-24-16)22-12-2-1-7-19-11-12/h1-7,10-11,21H,8-9H2,(H,20,24)(H,22,25)(H,23,26).
What are the key properties of 2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide?
2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 427.45 g/mol, XLogP of 1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122289513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).