N-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide

C23H25N7OS — CID 133488529

IUPACN-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(c2ccc3nnc(-c4ccsc4)n3n2)CC1
InChIInChI=1S/C23H25N7OS/c1-2-17-5-3-4-6-19(17)24-22(31)15-28-10-12-29(13-11-28)21-8-7-20-25-26-23(30(20)27-21)18-9-14-32-16-18/h3-9,14,16H,2,10-13,15H2,1H3,(H,24,31)
InChIKeyXGDGYCJHDJLLMV-UHFFFAOYSA-N
MW447.57 g/mol
LogP3.18
Rot. Bonds6

About N-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide

N-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide (PubChem CID 133488529) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide
PubChem CID133488529
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC NameN-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(c2ccc3nnc(-c4ccsc4)n3n2)CC1
InChIInChI=1S/C23H25N7OS/c1-2-17-5-3-4-6-19(17)24-22(31)15-28-10-12-29(13-11-28)21-8-7-20-25-26-23(30(20)27-21)18-9-14-32-16-18/h3-9,14,16H,2,10-13,15H2,1H3,(H,24,31)
InChIKeyXGDGYCJHDJLLMV-UHFFFAOYSA-N
XLogP3.18
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide
CID 133489045
N-(2-ethylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide
CID 17499670
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 9436502
N-(2-ethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 6469187
N-(2-methylphenyl)-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide
CID 136524117
ethyl 6-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33373036
6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133491986
N-(2-ethylphenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 34907603
N-(2-ethylphenyl)-2-[4-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperazin-1-yl]acetamide
CID 8795402
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 30969143
methyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate
CID 47079074
6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133488193

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide (CID 133488529) is N-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide is CCc1ccccc1NC(=O)CN1CCN(c2ccc3nnc(-c4ccsc4)n3n2)CC1.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide?
The InChIKey is XGDGYCJHDJLLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS/c1-2-17-5-3-4-6-19(17)24-22(31)15-28-10-12-29(13-11-28)21-8-7-20-25-26-23(30(20)27-21)18-9-14-32-16-18/h3-9,14,16H,2,10-13,15H2,1H3,(H,24,31).
What are the key properties of N-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide?
N-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide has a molecular weight of 447.57 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 133488529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).