1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide

C21H26N6O — CID 42654286

IUPAC1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESCc1nnc2ccc(N3CCCC(C(=O)NCCCc4ccccc4)C3)nn12
InChIInChI=1S/C21H26N6O/c1-16-23-24-19-11-12-20(25-27(16)19)26-14-6-10-18(15-26)21(28)22-13-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-12,18H,5-6,9-10,13-15H2,1H3,(H,22,28)
InChIKeyOGSUKYHAWZSEAK-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.40
Rot. Bonds6

About 1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide

1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide (PubChem CID 42654286) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
PubChem CID42654286
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESCc1nnc2ccc(N3CCCC(C(=O)NCCCc4ccccc4)C3)nn12
InChIInChI=1S/C21H26N6O/c1-16-23-24-19-11-12-20(25-27(16)19)26-14-6-10-18(15-26)21(28)22-13-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-12,18H,5-6,9-10,13-15H2,1H3,(H,22,28)
InChIKeyOGSUKYHAWZSEAK-UHFFFAOYSA-N
XLogP2.40
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.40
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

N-(3-phenylpropyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 42653585
(3S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 39047918
N-(3-phenylpropyl)-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 52898495
N-cyclooctyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42653402
(3R)-N-cyclooctyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39310132
1-(1-methyl-6-oxopyridazin-3-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 71795251
1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 121071544
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 90514623
N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 49431618
(3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95070038
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 95069446
N-(3-phenylpropyl)-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-3-carboxamide
CID 134796592

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
The IUPAC name of 1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide (CID 42654286) is 1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide is Cc1nnc2ccc(N3CCCC(C(=O)NCCCc4ccccc4)C3)nn12.
What is the InChIKey of 1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
The InChIKey is OGSUKYHAWZSEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-16-23-24-19-11-12-20(25-27(16)19)26-14-6-10-18(15-26)21(28)22-13-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-12,18H,5-6,9-10,13-15H2,1H3,(H,22,28).
What are the key properties of 1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 42654286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).