2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide

C21H17N5O4S — CID 26842760

IUPAC2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCOc1ccc(-c2cn3nc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)ccc3n2)cc1
InChIInChI=1S/C21H17N5O4S/c1-30-17-8-2-14(3-9-17)18-12-25-19(23-18)10-11-21(24-25)31-13-20(27)22-15-4-6-16(7-5-15)26(28)29/h2-12H,13H2,1H3,(H,22,27)
InChIKeyRRRIUFOTNLAQMM-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.04
Rot. Bonds7

About 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide

2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide (PubChem CID 26842760) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide
PubChem CID26842760
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCOc1ccc(-c2cn3nc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)ccc3n2)cc1
InChIInChI=1S/C21H17N5O4S/c1-30-17-8-2-14(3-9-17)18-12-25-19(23-18)10-11-21(24-25)31-13-20(27)22-15-4-6-16(7-5-15)26(28)29/h2-12H,13H2,1H3,(H,22,27)
InChIKeyRRRIUFOTNLAQMM-UHFFFAOYSA-N
XLogP4.04
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide
CID 22581665
N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide
CID 22581675
N-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide
CID 22581668
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 6413593
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3118129
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3119165
2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 40692341
2-(4-chlorophenoxy)-N-[4-(6-methoxyimidazo[1,2-b]pyridazin-2-yl)phenyl]acetamide
CID 16886026
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43935477
N-(4-nitrophenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 16801213
2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 7206081
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-(4-nitrophenyl)acetamide
CID 49313212

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide (CID 26842760) is 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide is COc1ccc(-c2cn3nc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)ccc3n2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The InChIKey is RRRIUFOTNLAQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-30-17-8-2-14(3-9-17)18-12-25-19(23-18)10-11-21(24-25)31-13-20(27)22-15-4-6-16(7-5-15)26(28)29/h2-12H,13H2,1H3,(H,22,27).
What are the key properties of 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide has a molecular weight of 435.47 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 26842760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).