3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide

C27H30N6O — CID 20881412

IUPAC3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2nnc3ccc(N4CCC(Cc5ccccc5)CC4)nn23)cc1
InChIInChI=1S/C27H30N6O/c1-20-7-9-23(10-8-20)28-27(34)14-13-25-30-29-24-11-12-26(31-33(24)25)32-17-15-22(16-18-32)19-21-5-3-2-4-6-21/h2-12,22H,13-19H2,1H3,(H,28,34)
InChIKeyNGJLWIOBRGTVEH-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.46
Rot. Bonds7

About 3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide

3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide (PubChem CID 20881412) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide
PubChem CID20881412
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2nnc3ccc(N4CCC(Cc5ccccc5)CC4)nn23)cc1
InChIInChI=1S/C27H30N6O/c1-20-7-9-23(10-8-20)28-27(34)14-13-25-30-29-24-11-12-26(31-33(24)25)32-17-15-22(16-18-32)19-21-5-3-2-4-6-21/h2-12,22H,13-19H2,1H3,(H,28,34)
InChIKeyNGJLWIOBRGTVEH-UHFFFAOYSA-N
XLogP4.46
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 46344919
1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 20881419
N-(4-fluorophenyl)-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 20904008
N-(4-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903850
N-(4-fluorophenyl)-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 20904098
methyl 4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate
CID 20903900
N-(5-methyl-2-pyridinyl)-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 20904086
N-(3,4-dimethoxyphenyl)-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 20903995
N-(6-methyl-2-pyridinyl)-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 20903992
N-(3,5-dimethoxyphenyl)-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 20904002
N-[4-(4-benzylpiperidin-1-yl)phenyl]butanamide
CID 112985401
N-(6-methyl-2-pyridinyl)-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 20904087

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide (CID 20881412) is 3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCC(Cc5ccccc5)CC4)nn23)cc1.
What is the InChIKey of 3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide?
The InChIKey is NGJLWIOBRGTVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-20-7-9-23(10-8-20)28-27(34)14-13-25-30-29-24-11-12-26(31-33(24)25)32-17-15-22(16-18-32)19-21-5-3-2-4-6-21/h2-12,22H,13-19H2,1H3,(H,28,34).
What are the key properties of 3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide?
3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide has a molecular weight of 454.58 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-benzylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 20881412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).