N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

C21H26N6O2 — CID 134022970

IUPACN-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESCOc1ccc(C)cc1C(C)NC(=O)C1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C21H26N6O2/c1-14-4-5-18(29-3)17(12-14)15(2)23-21(28)16-8-10-26(11-9-16)20-7-6-19-24-22-13-27(19)25-20/h4-7,12-13,15-16H,8-11H2,1-3H3,(H,23,28)
InChIKeyPLDWDAGDWRBYOJ-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.54
Rot. Bonds5

About N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (PubChem CID 134022970) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
PubChem CID134022970
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC NameN-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESCOc1ccc(C)cc1C(C)NC(=O)C1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C21H26N6O2/c1-14-4-5-18(29-3)17(12-14)15(2)23-21(28)16-8-10-26(11-9-16)20-7-6-19-24-22-13-27(19)25-20/h4-7,12-13,15-16H,8-11H2,1-3H3,(H,23,28)
InChIKeyPLDWDAGDWRBYOJ-UHFFFAOYSA-N
XLogP2.54
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide with MolForge

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Related Compounds

(2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid
CID 119369237
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 35444619
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29138973
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]cyclobutanecarboxamide
CID 9262346
N-(4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 35439068
N-(6-methylheptan-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 46577267
N-[1-(2-methoxy-5-methylphenyl)ethyl]piperidine-4-carboxamide
CID 43703441
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-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46465623
N-(4-phenylbutan-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 42652793
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9263355
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (CID 134022970) is N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is COc1ccc(C)cc1C(C)NC(=O)C1CCN(c2ccc3nncn3n2)CC1.
What is the InChIKey of N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The InChIKey is PLDWDAGDWRBYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-14-4-5-18(29-3)17(12-14)15(2)23-21(28)16-8-10-26(11-9-16)20-7-6-19-24-22-13-27(19)25-20/h4-7,12-13,15-16H,8-11H2,1-3H3,(H,23,28).
What are the key properties of N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
N-[1-(2-methoxy-5-methylphenyl)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 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 134022970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).