5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide

C8H12F3N3O2S — CID 106428188

IUPAC5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide
SMILESO=C1CNC(C(=O)NCCSC(F)(F)F)CN1
InChIInChI=1S/C8H12F3N3O2S/c9-8(10,11)17-2-1-12-7(16)5-3-14-6(15)4-13-5/h5,13H,1-4H2,(H,12,16)(H,14,15)
InChIKeyBGKIJJAWBZLDLV-UHFFFAOYSA-N
MW271.26 g/mol
LogP-0.56
Rot. Bonds4

About 5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide

5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide (PubChem CID 106428188) has the molecular formula C8H12F3N3O2S and a molecular weight of 271.26 g/mol. Its IUPAC name is 5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide
PubChem CID106428188
Molecular FormulaC8H12F3N3O2S
Molecular Weight271.26 g/mol
Exact Mass271.06
IUPAC Name5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide
SMILESO=C1CNC(C(=O)NCCSC(F)(F)F)CN1
InChIInChI=1S/C8H12F3N3O2S/c9-8(10,11)17-2-1-12-7(16)5-3-14-6(15)4-13-5/h5,13H,1-4H2,(H,12,16)(H,14,15)
InChIKeyBGKIJJAWBZLDLV-UHFFFAOYSA-N
XLogP-0.56
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-oxo-N-propan-2-yl-4-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
CID 53383071
N-methyl-2-[4-[[2-(trifluoromethylsulfanyl)acetyl]amino]piperidin-1-yl]acetamide
CID 38441371
(2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide
CID 59844259
2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
CID 146414813
N-[4-oxo-2,2-bis(trifluoromethyl)-1,3-thiazinan-5-yl]acetamide
CID 21828903
N-[3-methyl-4-oxo-2,2-bis(trifluoromethyl)-1,3-thiazinan-5-yl]acetamide
CID 21828904
N-tert-butyl-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanamide
CID 60587391
N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide
CID 63227839
1-(3,3,3-Trifluoropropanoyl)piperazine-2-carboxamide
CID 65629409
N-[2-(dimethylamino)-2-oxoethyl]-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66420075
2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66421407
N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66422455

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide?
The IUPAC name of 5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide (CID 106428188) is 5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide.
What is the SMILES notation for 5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide?
The canonical SMILES for 5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide is O=C1CNC(C(=O)NCCSC(F)(F)F)CN1.
What is the InChIKey of 5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide?
The InChIKey is BGKIJJAWBZLDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2S/c9-8(10,11)17-2-1-12-7(16)5-3-14-6(15)4-13-5/h5,13H,1-4H2,(H,12,16)(H,14,15).
What are the key properties of 5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide?
5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide has a molecular weight of 271.26 g/mol, XLogP of -0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 106428188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).