ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate

C21H24N2O3S — CID 55684571

IUPACethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(SCc3cccnc3)cc2)C1
InChIInChI=1S/C21H24N2O3S/c1-2-26-21(25)18-6-4-12-23(14-18)20(24)17-7-9-19(10-8-17)27-15-16-5-3-11-22-13-16/h3,5,7-11,13,18H,2,4,6,12,14-15H2,1H3
InChIKeyGYWWWNRKXNJJEH-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.79
Rot. Bonds6

About ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate

ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate (PubChem CID 55684571) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate
PubChem CID55684571
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Nameethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(SCc3cccnc3)cc2)C1
InChIInChI=1S/C21H24N2O3S/c1-2-26-21(25)18-6-4-12-23(14-18)20(24)17-7-9-19(10-8-17)27-15-16-5-3-11-22-13-16/h3,5,7-11,13,18H,2,4,6,12,14-15H2,1H3
InChIKeyGYWWWNRKXNJJEH-UHFFFAOYSA-N
XLogP3.79
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 119167690
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
ethyl (3S)-1-(4-chloropyridine-3-carbonyl)piperidine-3-carboxylate
CID 103873858
ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3470686
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate (CID 55684571) is ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(SCc3cccnc3)cc2)C1.
What is the InChIKey of ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate?
The InChIKey is GYWWWNRKXNJJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-2-26-21(25)18-6-4-12-23(14-18)20(24)17-7-9-19(10-8-17)27-15-16-5-3-11-22-13-16/h3,5,7-11,13,18H,2,4,6,12,14-15H2,1H3.
What are the key properties of ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 55684571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).