ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate

C17H24N2O3S — CID 44760758

IUPACethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate
SMILESCCCSc1ncccc1C(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C17H24N2O3S/c1-3-12-23-15-14(6-5-9-18-15)16(20)19-10-7-13(8-11-19)17(21)22-4-2/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3
InChIKeyKYWYAXLIYRELTG-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.00
Rot. Bonds6

About ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate

ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate (PubChem CID 44760758) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate
PubChem CID44760758
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nameethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate
SMILESCCCSc1ncccc1C(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C17H24N2O3S/c1-3-12-23-15-14(6-5-9-18-15)16(20)19-10-7-13(8-11-19)17(21)22-4-2/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3
InChIKeyKYWYAXLIYRELTG-UHFFFAOYSA-N
XLogP3.00
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 78806429
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 32618409
ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-4-carboxylate
CID 2813431
ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 81338802
ethyl 1-(1-methyl-2-oxo-1,8-naphthyridine-3-carbonyl)piperidine-4-carboxylate
CID 7619301
ethyl 1-(2,3-difluoropyridine-4-carbonyl)piperidine-4-carboxylate
CID 105380316
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084
ethyl 1-(2-amino-3-chlorobenzoyl)piperidine-4-carboxylate
CID 115540184
ethyl 1-(2-amino-3-fluorobenzoyl)piperidine-4-carboxylate
CID 80503441
[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55391731
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-methoxypyridine-3-carboxylate
CID 55555560

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate (CID 44760758) is ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate is CCCSc1ncccc1C(=O)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is KYWYAXLIYRELTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-3-12-23-15-14(6-5-9-18-15)16(20)19-10-7-13(8-11-19)17(21)22-4-2/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3.
What are the key properties of ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate?
ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 336.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 44760758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).