methyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate

C21H23N5O3 — CID 119039032

IUPACmethyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCCC(c2nnc3ccccn23)C1
InChIInChI=1S/C21H23N5O3/c1-29-21(28)16-8-2-3-9-17(16)22-19(27)14-25-11-6-7-15(13-25)20-24-23-18-10-4-5-12-26(18)20/h2-5,8-10,12,15H,6-7,11,13-14H2,1H3,(H,22,27)
InChIKeyHYWPWQKGRKDOIY-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.33
Rot. Bonds5

About methyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate (PubChem CID 119039032) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is methyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate
PubChem CID119039032
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Namemethyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCCC(c2nnc3ccccn23)C1
InChIInChI=1S/C21H23N5O3/c1-29-21(28)16-8-2-3-9-17(16)22-19(27)14-25-11-6-7-15(13-25)20-24-23-18-10-4-5-12-26(18)20/h2-5,8-10,12,15H,6-7,11,13-14H2,1H3,(H,22,27)
InChIKeyHYWPWQKGRKDOIY-UHFFFAOYSA-N
XLogP2.33
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide
CID 95120255
methyl 2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 892472
methyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yloxy)acetyl]amino]benzoate
CID 9355779
N-(3-methoxyphenyl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide
CID 95188322
N-naphthalen-1-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 17457885
propyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
CID 126823598
methyl 2-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]amino]benzoate
CID 11837383
N-(2-ethylphenyl)-2-[[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]acetamide
CID 78818292
2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]benzamide
CID 22197772
N-(2,4-dichlorophenyl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide
CID 78818080
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide
CID 78818249
(2-iodophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42896883

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate (CID 119039032) is methyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1CCCC(c2nnc3ccccn23)C1.
What is the InChIKey of methyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate?
The InChIKey is HYWPWQKGRKDOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-29-21(28)16-8-2-3-9-17(16)22-19(27)14-25-11-6-7-15(13-25)20-24-23-18-10-4-5-12-26(18)20/h2-5,8-10,12,15H,6-7,11,13-14H2,1H3,(H,22,27).
What are the key properties of methyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 393.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 119039032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).