tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate

C17H24N4O5S — CID 53135144

IUPACtert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O
InChIInChI=1S/C17H24N4O5S/c1-17(2,3)26-14(22)12-21-16(23)20-11-7-8-13(15(20)18-21)27(24,25)19-9-5-4-6-10-19/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyKBYALKFYIQMEQT-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.01
Rot. Bonds4

About tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate

tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate (PubChem CID 53135144) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
PubChem CID53135144
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Nametert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O
InChIInChI=1S/C17H24N4O5S/c1-17(2,3)26-14(22)12-21-16(23)20-11-7-8-13(15(20)18-21)27(24,25)19-9-5-4-6-10-19/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyKBYALKFYIQMEQT-UHFFFAOYSA-N
XLogP1.01
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate with MolForge

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Related Compounds

2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135131
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135127
2-butyl-8-morpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135194
tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 55527282
8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135220
tert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate
CID 165089143
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 18277877
3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine
CID 50840769
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 27010595
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
cyclohexyl 2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetate
CID 126468283
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 43000374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate?
The IUPAC name of tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate (CID 53135144) is tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate is CC(C)(C)OC(=O)Cn1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O.
What is the InChIKey of tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate?
The InChIKey is KBYALKFYIQMEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-17(2,3)26-14(22)12-21-16(23)20-11-7-8-13(15(20)18-21)27(24,25)19-9-5-4-6-10-19/h7-8,11H,4-6,9-10,12H2,1-3H3.
What are the key properties of tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate?
tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate has a molecular weight of 396.47 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate is sourced from PubChem (CID 53135144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).