3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine

C21H28N2S — CID 102542247

IUPAC3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine
SMILESCC(C)(C)Sc1ncccc1C1CCCCN1Cc1ccccc1
InChIInChI=1S/C21H28N2S/c1-21(2,3)24-20-18(12-9-14-22-20)19-13-7-8-15-23(19)16-17-10-5-4-6-11-17/h4-6,9-12,14,19H,7-8,13,15-16H2,1-3H3
InChIKeyVZWZMMIZKJYAJU-UHFFFAOYSA-N
MW340.54 g/mol
LogP5.70
Rot. Bonds4

About 3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine

3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine (PubChem CID 102542247) has the molecular formula C21H28N2S and a molecular weight of 340.54 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine.

Molecular Properties

Compound Name3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine
PubChem CID102542247
Molecular FormulaC21H28N2S
Molecular Weight340.54 g/mol
Exact Mass340.20
IUPAC Name3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine
SMILESCC(C)(C)Sc1ncccc1C1CCCCN1Cc1ccccc1
InChIInChI=1S/C21H28N2S/c1-21(2,3)24-20-18(12-9-14-22-20)19-13-7-8-15-23(19)16-17-10-5-4-6-11-17/h4-6,9-12,14,19H,7-8,13,15-16H2,1-3H3
InChIKeyVZWZMMIZKJYAJU-UHFFFAOYSA-N
XLogP5.70
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-benzylpiperidin-2-yl)-2-ethylsulfanylpyridine
CID 102542119
3-(1-benzylpyrrolidin-2-yl)-2-propan-2-ylsulfanylpyridine
CID 102542292
2-tert-butylsulfanyl-3-(1-propan-2-ylpiperidin-2-yl)pyridine
CID 102542244
3-(1-benzylpiperidin-2-yl)-2-(2,5-dimethylpyrrol-1-yl)pyridine
CID 102541932
2-(1-benzylpiperidin-2-yl)-3-methylpyridine
CID 102539039
1-[3-(1-benzylpiperidin-2-yl)-2-pyridinyl]piperazine
CID 102541676
3-(1-benzylpyrrolidin-2-yl)-N-butylpyridin-2-amine
CID 102540253
4-[(2S)-1-benzylpiperidin-2-yl]-2-methylpyrimidine
CID 95839904
tert-butyl N-[3-(1-benzylpyrrolidin-2-yl)-2-pyridinyl]-N-cyclopropylcarbamate
CID 102541149
5-(1-benzylpiperidin-2-yl)-4-methyl-2-pyrrolidin-1-ylpyridine
CID 102542992
1-benzyl-2-fluoropiperidine
CID 54431864
5-[(2S)-1-benzylpiperidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 95051321

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine?
The IUPAC name of 3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine (CID 102542247) is 3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine.
What is the SMILES notation for 3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine?
The canonical SMILES for 3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine is CC(C)(C)Sc1ncccc1C1CCCCN1Cc1ccccc1.
What is the InChIKey of 3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine?
The InChIKey is VZWZMMIZKJYAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2S/c1-21(2,3)24-20-18(12-9-14-22-20)19-13-7-8-15-23(19)16-17-10-5-4-6-11-17/h4-6,9-12,14,19H,7-8,13,15-16H2,1-3H3.
What are the key properties of 3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine?
3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine has a molecular weight of 340.54 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-2-yl)-2-tert-butylsulfanylpyridine is sourced from PubChem (CID 102542247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).