[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate

C20H24N2O4S — CID 8511008

IUPAC[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
SMILESCc1cc(CSc2ccccc2C(=O)OCC(=O)N2CCCC[C@@H]2C)no1
InChIInChI=1S/C20H24N2O4S/c1-14-7-5-6-10-22(14)19(23)12-25-20(24)17-8-3-4-9-18(17)27-13-16-11-15(2)26-21-16/h3-4,8-9,11,14H,5-7,10,12-13H2,1-2H3/t14-/m0/s1
InChIKeyRXXOWYZNDARPFF-AWEZNQCLSA-N
MW388.49 g/mol
LogP3.83
Rot. Bonds6

About [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate

[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate (PubChem CID 8511008) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
PubChem CID8511008
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
SMILESCc1cc(CSc2ccccc2C(=O)OCC(=O)N2CCCC[C@@H]2C)no1
InChIInChI=1S/C20H24N2O4S/c1-14-7-5-6-10-22(14)19(23)12-25-20(24)17-8-3-4-9-18(17)27-13-16-11-15(2)26-21-16/h3-4,8-9,11,14H,5-7,10,12-13H2,1-2H3/t14-/m0/s1
InChIKeyRXXOWYZNDARPFF-AWEZNQCLSA-N
XLogP3.83
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate with MolForge

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Related Compounds

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836259
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8510802
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8647449
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2558282
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832648
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511319
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327333
(2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8647442
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511249
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 16505279
[(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511492
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8633247

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate (CID 8511008) is [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate is Cc1cc(CSc2ccccc2C(=O)OCC(=O)N2CCCC[C@@H]2C)no1.
What is the InChIKey of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The InChIKey is RXXOWYZNDARPFF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-14-7-5-6-10-22(14)19(23)12-25-20(24)17-8-3-4-9-18(17)27-13-16-11-15(2)26-21-16/h3-4,8-9,11,14H,5-7,10,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate has a molecular weight of 388.49 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 8511008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).