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

C21H26N6O2 — CID 35444619

IUPACN-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESCCOc1ccc([C@H](C)NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1
InChIInChI=1S/C21H26N6O2/c1-3-29-18-6-4-16(5-7-18)15(2)23-21(28)17-10-12-26(13-11-17)20-9-8-19-24-22-14-27(19)25-20/h4-9,14-15,17H,3,10-13H2,1-2H3,(H,23,28)/t15-/m0/s1
InChIKeyFBLVUHTZGTUILR-HNNXBMFYSA-N
MW394.48 g/mol
LogP2.62
Rot. Bonds6

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

N-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (PubChem CID 35444619) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
PubChem CID35444619
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC NameN-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESCCOc1ccc([C@H](C)NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1
InChIInChI=1S/C21H26N6O2/c1-3-29-18-6-4-16(5-7-18)15(2)23-21(28)17-10-12-26(13-11-17)20-9-8-19-24-22-14-27(19)25-20/h4-9,14-15,17H,3,10-13H2,1-2H3,(H,23,28)/t15-/m0/s1
InChIKeyFBLVUHTZGTUILR-HNNXBMFYSA-N
XLogP2.62
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 55582989
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 134022970
N-(6-methylheptan-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 46577267
(2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid
CID 119369237
N-(4-phenylbutan-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 42652793
N-[1-(4-ethoxyphenyl)ethyl]cyclobutanecarboxamide
CID 2918368
N-[1-(4-ethoxyphenyl)ethyl]-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidine-4-carboxamide
CID 53166945
N-[(2R)-1-(furan-2-yl)propan-2-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 92869993
N-(2-amino-2-phenylethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide;hydrochloride
CID 119528063
(6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
CID 86925657
N-(4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 35439068
N-(4-butylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 35439976

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (CID 35444619) is N-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is CCOc1ccc([C@H](C)NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1.
What is the InChIKey of N-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The InChIKey is FBLVUHTZGTUILR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-3-29-18-6-4-16(5-7-18)15(2)23-21(28)17-10-12-26(13-11-17)20-9-8-19-24-22-14-27(19)25-20/h4-9,14-15,17H,3,10-13H2,1-2H3,(H,23,28)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 35444619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).