N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide

C25H26N6O3S — CID 6624036

IUPACN-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C)cc4C)nn23)cc1
InChIInChI=1S/C25H26N6O3S/c1-16-4-9-20(17(2)14-16)27-23(32)15-35-24-11-10-21-28-29-22(31(21)30-24)12-13-26-25(33)18-5-7-19(34-3)8-6-18/h4-11,14H,12-13,15H2,1-3H3,(H,26,33)(H,27,32)
InChIKeyLQFVQGMHEAURSL-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.45
Rot. Bonds9

About N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide

N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 6624036) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
PubChem CID6624036
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC NameN-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C)cc4C)nn23)cc1
InChIInChI=1S/C25H26N6O3S/c1-16-4-9-20(17(2)14-16)27-23(32)15-35-24-11-10-21-28-29-22(31(21)30-24)12-13-26-25(33)18-5-7-19(34-3)8-6-18/h4-11,14H,12-13,15H2,1-3H3,(H,26,33)(H,27,32)
InChIKeyLQFVQGMHEAURSL-UHFFFAOYSA-N
XLogP3.45
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide (CID 6624036) is N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C)cc4C)nn23)cc1.
What is the InChIKey of N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The InChIKey is LQFVQGMHEAURSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-16-4-9-20(17(2)14-16)27-23(32)15-35-24-11-10-21-28-29-22(31(21)30-24)12-13-26-25(33)18-5-7-19(34-3)8-6-18/h4-11,14H,12-13,15H2,1-3H3,(H,26,33)(H,27,32).
What are the key properties of N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 490.59 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 6624036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).