[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C17H22N2O4S — CID 46639537

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCC1CCCN(C(=O)COC(=O)c2ccccc2SCC(N)=O)C1
InChIInChI=1S/C17H22N2O4S/c1-12-5-4-8-19(9-12)16(21)10-23-17(22)13-6-2-3-7-14(13)24-11-15(18)20/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,18,20)
InChIKeyAZCWHNPWEWAJRW-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.68
Rot. Bonds6

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 46639537) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID46639537
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCC1CCCN(C(=O)COC(=O)c2ccccc2SCC(N)=O)C1
InChIInChI=1S/C17H22N2O4S/c1-12-5-4-8-19(9-12)16(21)10-23-17(22)13-6-2-3-7-14(13)24-11-15(18)20/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,18,20)
InChIKeyAZCWHNPWEWAJRW-UHFFFAOYSA-N
XLogP1.68
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 16507428
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969917
(2-amino-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2648719
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840667
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 4878205
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 23860033
ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 55306358
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 18080738
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596245
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethoxy]benzamide
CID 7283918
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate
CID 55355379

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 46639537) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is CC1CCCN(C(=O)COC(=O)c2ccccc2SCC(N)=O)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is AZCWHNPWEWAJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-12-5-4-8-19(9-12)16(21)10-23-17(22)13-6-2-3-7-14(13)24-11-15(18)20/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,18,20).
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 350.44 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 46639537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).