[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate

C18H23FN2O4S — CID 2999545

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate
SMILESO=C(COC(=O)CSCC(=O)N1CCCCC1)NCc1ccc(F)cc1
InChIInChI=1S/C18H23FN2O4S/c19-15-6-4-14(5-7-15)10-20-16(22)11-25-18(24)13-26-12-17(23)21-8-2-1-3-9-21/h4-7H,1-3,8-13H2,(H,20,22)
InChIKeyFICNVQNPCDOAOJ-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.73
Rot. Bonds8

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate (PubChem CID 2999545) has the molecular formula C18H23FN2O4S and a molecular weight of 382.46 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate
PubChem CID2999545
Molecular FormulaC18H23FN2O4S
Molecular Weight382.46 g/mol
Exact Mass382.14
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate
SMILESO=C(COC(=O)CSCC(=O)N1CCCCC1)NCc1ccc(F)cc1
InChIInChI=1S/C18H23FN2O4S/c19-15-6-4-14(5-7-15)10-20-16(22)11-25-18(24)13-26-12-17(23)21-8-2-1-3-9-21/h4-7H,1-3,8-13H2,(H,20,22)
InChIKeyFICNVQNPCDOAOJ-UHFFFAOYSA-N
XLogP1.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate (CID 2999545) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate is O=C(COC(=O)CSCC(=O)N1CCCCC1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate?
The InChIKey is FICNVQNPCDOAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O4S/c19-15-6-4-14(5-7-15)10-20-16(22)11-25-18(24)13-26-12-17(23)21-8-2-1-3-9-21/h4-7H,1-3,8-13H2,(H,20,22).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate has a molecular weight of 382.46 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate is sourced from PubChem (CID 2999545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).