6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide

C17H17ClN4O2S — CID 66940785

IUPAC6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOCCNC(=O)c1cnc2ccc(SCc3cccc(Cl)c3)nn12
InChIInChI=1S/C17H17ClN4O2S/c1-24-8-7-19-17(23)14-10-20-15-5-6-16(21-22(14)15)25-11-12-3-2-4-13(18)9-12/h2-6,9-10H,7-8,11H2,1H3,(H,19,23)
InChIKeyKXTQCIASVZVMFW-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.05
Rot. Bonds7

About 6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide

6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 66940785) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID66940785
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOCCNC(=O)c1cnc2ccc(SCc3cccc(Cl)c3)nn12
InChIInChI=1S/C17H17ClN4O2S/c1-24-8-7-19-17(23)14-10-20-15-5-6-16(21-22(14)15)25-11-12-3-2-4-13(18)9-12/h2-6,9-10H,7-8,11H2,1H3,(H,19,23)
InChIKeyKXTQCIASVZVMFW-UHFFFAOYSA-N
XLogP3.05
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 18571090
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 16900526
3-N-[2-(3-chlorophenyl)ethyl]-5-N-(2-methoxyethyl)pyridine-3,5-dicarboxamide
CID 109103459
3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935636
N-(2-methoxyethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 126473473
6-[(3-chlorophenyl)methylsulfanyl]tetrazolo[1,5-b]pyridazine
CID 47406141
N-[2-(3-chlorophenyl)ethyl]-6-(2-methoxyethylamino)pyridazine-3-carboxamide
CID 109113787
1-(3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methoxyethyl)pyrazole-5-carboxamide
CID 3945294
1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea
CID 47127829
N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 26350547
2-(4-chlorophenyl)-5-(2-fluorophenyl)-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 42877638
N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide
CID 25292199

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 66940785) is 6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide is COCCNC(=O)c1cnc2ccc(SCc3cccc(Cl)c3)nn12.
What is the InChIKey of 6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is KXTQCIASVZVMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c1-24-8-7-19-17(23)14-10-20-15-5-6-16(21-22(14)15)25-11-12-3-2-4-13(18)9-12/h2-6,9-10H,7-8,11H2,1H3,(H,19,23).
What are the key properties of 6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide?
6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 376.87 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 66940785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).