ethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate

C17H24N2O3S — CID 71800664

IUPACethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCC(CSc2ccccn2)CC1
InChIInChI=1S/C17H24N2O3S/c1-2-22-17(21)7-6-16(20)19-11-8-14(9-12-19)13-23-15-5-3-4-10-18-15/h3-5,10,14H,2,6-9,11-13H2,1H3
InChIKeySZCFPYJDAYRLIE-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.76
Rot. Bonds7

About ethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate

ethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate (PubChem CID 71800664) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is ethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate
PubChem CID71800664
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nameethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCC(CSc2ccccn2)CC1
InChIInChI=1S/C17H24N2O3S/c1-2-22-17(21)7-6-16(20)19-11-8-14(9-12-19)13-23-15-5-3-4-10-18-15/h3-5,10,14H,2,6-9,11-13H2,1H3
InChIKeySZCFPYJDAYRLIE-UHFFFAOYSA-N
XLogP2.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate?
The IUPAC name of ethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate (CID 71800664) is ethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate is CCOC(=O)CCC(=O)N1CCC(CSc2ccccn2)CC1.
What is the InChIKey of ethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate?
The InChIKey is SZCFPYJDAYRLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-2-22-17(21)7-6-16(20)19-11-8-14(9-12-19)13-23-15-5-3-4-10-18-15/h3-5,10,14H,2,6-9,11-13H2,1H3.
What are the key properties of ethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate?
ethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate has a molecular weight of 336.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]butanoate is sourced from PubChem (CID 71800664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).