methyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate

C19H25NO4S — CID 23723891

IUPACmethyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCCC(C(=O)c2ccccc2SC)C1
InChIInChI=1S/C19H25NO4S/c1-24-18(22)11-5-10-17(21)20-12-6-7-14(13-20)19(23)15-8-3-4-9-16(15)25-2/h3-4,8-9,14H,5-7,10-13H2,1-2H3
InChIKeyOXLXHXWISWLDJJ-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.17
Rot. Bonds7

About methyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate

methyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate (PubChem CID 23723891) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is methyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate
PubChem CID23723891
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Namemethyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCCC(C(=O)c2ccccc2SC)C1
InChIInChI=1S/C19H25NO4S/c1-24-18(22)11-5-10-17(21)20-12-6-7-14(13-20)19(23)15-8-3-4-9-16(15)25-2/h3-4,8-9,14H,5-7,10-13H2,1-2H3
InChIKeyOXLXHXWISWLDJJ-UHFFFAOYSA-N
XLogP3.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate (CID 23723891) is methyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CCCC(C(=O)c2ccccc2SC)C1.
What is the InChIKey of methyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate?
The InChIKey is OXLXHXWISWLDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-24-18(22)11-5-10-17(21)20-12-6-7-14(13-20)19(23)15-8-3-4-9-16(15)25-2/h3-4,8-9,14H,5-7,10-13H2,1-2H3.
What are the key properties of methyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate?
methyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate has a molecular weight of 363.48 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 23723891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).