(5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole

C12H20F3N3OS — CID 96558605

IUPAC(5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole
SMILESC[C@H]1CN=C(N2CCN(CCOCC(F)(F)F)CC2)S1
InChIInChI=1S/C12H20F3N3OS/c1-10-8-16-11(20-10)18-4-2-17(3-5-18)6-7-19-9-12(13,14)15/h10H,2-9H2,1H3/t10-/m0/s1
InChIKeyLVZNJLPTXQXRAL-JTQLQIEISA-N
MW311.37 g/mol
LogP1.67
Rot. Bonds4

About (5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole

(5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole (PubChem CID 96558605) has the molecular formula C12H20F3N3OS and a molecular weight of 311.37 g/mol. Its IUPAC name is (5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name(5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole
PubChem CID96558605
Molecular FormulaC12H20F3N3OS
Molecular Weight311.37 g/mol
Exact Mass311.13
IUPAC Name(5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole
SMILESC[C@H]1CN=C(N2CCN(CCOCC(F)(F)F)CC2)S1
InChIInChI=1S/C12H20F3N3OS/c1-10-8-16-11(20-10)18-4-2-17(3-5-18)6-7-19-9-12(13,14)15/h10H,2-9H2,1H3/t10-/m0/s1
InChIKeyLVZNJLPTXQXRAL-JTQLQIEISA-N
XLogP1.67
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of (5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole (CID 96558605) is (5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for (5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for (5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole is C[C@H]1CN=C(N2CCN(CCOCC(F)(F)F)CC2)S1.
What is the InChIKey of (5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole?
The InChIKey is LVZNJLPTXQXRAL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20F3N3OS/c1-10-8-16-11(20-10)18-4-2-17(3-5-18)6-7-19-9-12(13,14)15/h10H,2-9H2,1H3/t10-/m0/s1.
What are the key properties of (5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole?
(5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole has a molecular weight of 311.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 96558605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).