tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate

C18H23N3O2S — CID 71303203

IUPACtert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2cnc3ccccc3n2)CC1
InChIInChI=1S/C18H23N3O2S/c1-18(2,3)23-17(22)21-10-8-13(9-11-21)24-16-12-19-14-6-4-5-7-15(14)20-16/h4-7,12-13H,8-11H2,1-3H3
InChIKeyIKZGGXVHDJOLNB-UHFFFAOYSA-N
MW345.47 g/mol
LogP4.12
Rot. Bonds2

About tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate

tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate (PubChem CID 71303203) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate
PubChem CID71303203
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Nametert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2cnc3ccccc3n2)CC1
InChIInChI=1S/C18H23N3O2S/c1-18(2,3)23-17(22)21-10-8-13(9-11-21)24-16-12-19-14-6-4-5-7-15(14)20-16/h4-7,12-13H,8-11H2,1-3H3
InChIKeyIKZGGXVHDJOLNB-UHFFFAOYSA-N
XLogP4.12
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301731
tert-butyl 4-quinolin-4-ylsulfanylpiperidine-1-carboxylate
CID 141375199
tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032
tert-butyl (3R)-3-[methyl(quinoxalin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71646691
tert-butyl 3-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630298
tert-butyl 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 71303112
tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 71303102
tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate
CID 97171844
tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303162

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate (CID 71303203) is tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2cnc3ccccc3n2)CC1.
What is the InChIKey of tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate?
The InChIKey is IKZGGXVHDJOLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-18(2,3)23-17(22)21-10-8-13(9-11-21)24-16-12-19-14-6-4-5-7-15(14)20-16/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate?
tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate has a molecular weight of 345.47 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 71303203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).