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

C19H22N6O2 — CID 39353040

IUPAC(3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1CCCN(c2ccc3nncn3n2)C1
InChIInChI=1S/C19H22N6O2/c1-27-16-7-3-2-5-14(16)11-20-19(26)15-6-4-10-24(12-15)18-9-8-17-22-21-13-25(17)23-18/h2-3,5,7-9,13,15H,4,6,10-12H2,1H3,(H,20,26)/t15-/m0/s1
InChIKeySQMDWAVSMHVSOZ-HNNXBMFYSA-N
MW366.43 g/mol
LogP1.67
Rot. Bonds5

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

(3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (PubChem CID 39353040) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is (3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
PubChem CID39353040
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name(3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1CCCN(c2ccc3nncn3n2)C1
InChIInChI=1S/C19H22N6O2/c1-27-16-7-3-2-5-14(16)11-20-19(26)15-6-4-10-24(12-15)18-9-8-17-22-21-13-25(17)23-18/h2-3,5,7-9,13,15H,4,6,10-12H2,1H3,(H,20,26)/t15-/m0/s1
InChIKeySQMDWAVSMHVSOZ-HNNXBMFYSA-N
XLogP1.67
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42656095
N-[(2-methoxyphenyl)methyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
CID 71706569
N-[[2-(methoxymethyl)phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 32607331
N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42656049
(3S)-N-(3-ethoxypropyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 92889475
(3S)-N-(3-chloro-4-methoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39354463
(3R)-N-[(2-methoxyphenyl)methyl]-1-(1-methylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 51492751
(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069616
(3R)-N-[(2-methoxyphenyl)methyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95369281
(3R)-N-(2-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39352897
(3R)-N-[(2-methoxyphenyl)methyl]-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-3-carboxamide
CID 95115170
(3S)-1-(6-chloropyridazin-3-yl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 94161671

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (CID 39353040) is (3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is COc1ccccc1CNC(=O)[C@H]1CCCN(c2ccc3nncn3n2)C1.
What is the InChIKey of (3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The InChIKey is SQMDWAVSMHVSOZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-27-16-7-3-2-5-14(16)11-20-19(26)15-6-4-10-24(12-15)18-9-8-17-22-21-13-25(17)23-18/h2-3,5,7-9,13,15H,4,6,10-12H2,1H3,(H,20,26)/t15-/m0/s1.
What are the key properties of (3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
(3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide has a molecular weight of 366.43 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 39353040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).