2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

C16H27F3N4O2S — CID 120812629

IUPAC2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESO=C(CSCC(=O)N1CCCCC1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C16H27F3N4O2S/c17-16(18,19)13(22-8-4-20-5-9-22)10-21-14(24)11-26-12-15(25)23-6-2-1-3-7-23/h13,20H,1-12H2,(H,21,24)
InChIKeyPSGANHWNJFQIHP-UHFFFAOYSA-N
MW396.48 g/mol
LogP0.68
Rot. Bonds7

About 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (PubChem CID 120812629) has the molecular formula C16H27F3N4O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
PubChem CID120812629
Molecular FormulaC16H27F3N4O2S
Molecular Weight396.48 g/mol
Exact Mass396.18
IUPAC Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESO=C(CSCC(=O)N1CCCCC1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C16H27F3N4O2S/c17-16(18,19)13(22-8-4-20-5-9-22)10-21-14(24)11-26-12-15(25)23-6-2-1-3-7-23/h13,20H,1-12H2,(H,21,24)
InChIKeyPSGANHWNJFQIHP-UHFFFAOYSA-N
XLogP0.68
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (CID 120812629) is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is O=C(CSCC(=O)N1CCCCC1)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The InChIKey is PSGANHWNJFQIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4O2S/c17-16(18,19)13(22-8-4-20-5-9-22)10-21-14(24)11-26-12-15(25)23-6-2-1-3-7-23/h13,20H,1-12H2,(H,21,24).
What are the key properties of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide has a molecular weight of 396.48 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is sourced from PubChem (CID 120812629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).