N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H23N5O5 — CID 121057861

IUPACN-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(-c2nnc3ccc(OCCNC(=O)C4Oc5ccccc5OC4C)nn23)cc1
InChIInChI=1S/C24H23N5O5/c1-15-22(34-19-6-4-3-5-18(19)33-15)24(30)25-13-14-32-21-12-11-20-26-27-23(29(20)28-21)16-7-9-17(31-2)10-8-16/h3-12,15,22H,13-14H2,1-2H3,(H,25,30)
InChIKeyPAPSTBCWOULPAD-UHFFFAOYSA-N
MW461.48 g/mol
LogP2.52
Rot. Bonds7

About N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 121057861) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID121057861
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC NameN-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(-c2nnc3ccc(OCCNC(=O)C4Oc5ccccc5OC4C)nn23)cc1
InChIInChI=1S/C24H23N5O5/c1-15-22(34-19-6-4-3-5-18(19)33-15)24(30)25-13-14-32-21-12-11-20-26-27-23(29(20)28-21)16-7-9-17(31-2)10-8-16/h3-12,15,22H,13-14H2,1-2H3,(H,25,30)
InChIKeyPAPSTBCWOULPAD-UHFFFAOYSA-N
XLogP2.52
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

4-methoxy-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]benzamide
CID 25283344
2-chloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109250
methyl 2-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethylcarbamoyl]benzoate
CID 121057778
4-(dimethylamino)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 121057790
N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide
CID 42109300
2-(4-ethylphenoxy)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059443
N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 25283360
N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 121057806
N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propane-2-sulfonamide
CID 121059365
(2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52535053
2-fluoro-N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109264
2-(4-methoxyphenoxy)-N-[2-[[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059454

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 121057861) is N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(-c2nnc3ccc(OCCNC(=O)C4Oc5ccccc5OC4C)nn23)cc1.
What is the InChIKey of N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PAPSTBCWOULPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-15-22(34-19-6-4-3-5-18(19)33-15)24(30)25-13-14-32-21-12-11-20-26-27-23(29(20)28-21)16-7-9-17(31-2)10-8-16/h3-12,15,22H,13-14H2,1-2H3,(H,25,30).
What are the key properties of N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 461.48 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 121057861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).