ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate

C15H18F2N2O3S — CID 78806429

IUPACethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccnc2SC(F)F)CC1
InChIInChI=1S/C15H18F2N2O3S/c1-2-22-14(21)10-5-8-19(9-6-10)13(20)11-4-3-7-18-12(11)23-15(16)17/h3-4,7,10,15H,2,5-6,8-9H2,1H3
InChIKeyXMJBMGDSTGXVJL-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.81
Rot. Bonds5

About ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 78806429) has the molecular formula C15H18F2N2O3S and a molecular weight of 344.38 g/mol. Its IUPAC name is ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate
PubChem CID78806429
Molecular FormulaC15H18F2N2O3S
Molecular Weight344.38 g/mol
Exact Mass344.10
IUPAC Nameethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccnc2SC(F)F)CC1
InChIInChI=1S/C15H18F2N2O3S/c1-2-22-14(21)10-5-8-19(9-6-10)13(20)11-4-3-7-18-12(11)23-15(16)17/h3-4,7,10,15H,2,5-6,8-9H2,1H3
InChIKeyXMJBMGDSTGXVJL-UHFFFAOYSA-N
XLogP2.81
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate
CID 44760758
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
(3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
CID 55956000
[2-(difluoromethylsulfanyl)-3-pyridinyl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 55479260
ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 81338802
ethyl 1-(2,3-difluoropyridine-4-carbonyl)piperidine-4-carboxylate
CID 105380316
ethyl 1-(1-methyl-2-oxo-1,8-naphthyridine-3-carbonyl)piperidine-4-carboxylate
CID 7619301
ethyl 1-(2-amino-3-fluorobenzoyl)piperidine-4-carboxylate
CID 80503441
N-cyclopropyl-2-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]acetamide
CID 78810204
ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate
CID 78780461
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate (CID 78806429) is ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccnc2SC(F)F)CC1.
What is the InChIKey of ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is XMJBMGDSTGXVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O3S/c1-2-22-14(21)10-5-8-19(9-6-10)13(20)11-4-3-7-18-12(11)23-15(16)17/h3-4,7,10,15H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 344.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 78806429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).