(3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione

C13H15F3N4O2S — CID 124628397

IUPAC(3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(c3nccs3)CC2)C(=O)N1CC(F)(F)F
InChIInChI=1S/C13H15F3N4O2S/c14-13(15,16)8-20-10(21)7-9(11(20)22)18-2-4-19(5-3-18)12-17-1-6-23-12/h1,6,9H,2-5,7-8H2/t9-/m0/s1
InChIKeyQJVCWXQRTWZMEN-VIFPVBQESA-N
MW348.35 g/mol
LogP0.95
Rot. Bonds3

About (3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione

(3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione (PubChem CID 124628397) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is (3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
PubChem CID124628397
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC Name(3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(c3nccs3)CC2)C(=O)N1CC(F)(F)F
InChIInChI=1S/C13H15F3N4O2S/c14-13(15,16)8-20-10(21)7-9(11(20)22)18-2-4-19(5-3-18)12-17-1-6-23-12/h1,6,9H,2-5,7-8H2/t9-/m0/s1
InChIKeyQJVCWXQRTWZMEN-VIFPVBQESA-N
XLogP0.95
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione (CID 124628397) is (3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione is O=C1C[C@H](N2CCN(c3nccs3)CC2)C(=O)N1CC(F)(F)F.
What is the InChIKey of (3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione?
The InChIKey is QJVCWXQRTWZMEN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F3N4O2S/c14-13(15,16)8-20-10(21)7-9(11(20)22)18-2-4-19(5-3-18)12-17-1-6-23-12/h1,6,9H,2-5,7-8H2/t9-/m0/s1.
What are the key properties of (3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione has a molecular weight of 348.35 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 124628397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).