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

C13H21F4N3OS — CID 99828849

IUPAC(5S)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole
SMILESC[C@H]1CN=C(N2CCN(CCOCC(F)(F)C(F)F)CC2)S1
InChIInChI=1S/C13H21F4N3OS/c1-10-8-18-12(22-10)20-4-2-19(3-5-20)6-7-21-9-13(16,17)11(14)15/h10-11H,2-9H2,1H3/t10-/m0/s1
InChIKeyPGWWVPPDGIHNIH-JTQLQIEISA-N
MW343.39 g/mol
LogP2.01
Rot. Bonds6

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

(5S)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole (PubChem CID 99828849) has the molecular formula C13H21F4N3OS and a molecular weight of 343.39 g/mol. Its IUPAC name is (5S)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name(5S)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole
PubChem CID99828849
Molecular FormulaC13H21F4N3OS
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name(5S)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole
SMILESC[C@H]1CN=C(N2CCN(CCOCC(F)(F)C(F)F)CC2)S1
InChIInChI=1S/C13H21F4N3OS/c1-10-8-18-12(22-10)20-4-2-19(3-5-20)6-7-21-9-13(16,17)11(14)15/h10-11H,2-9H2,1H3/t10-/m0/s1
InChIKeyPGWWVPPDGIHNIH-JTQLQIEISA-N
XLogP2.01
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of (5S)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole (CID 99828849) is (5S)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for (5S)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for (5S)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole is C[C@H]1CN=C(N2CCN(CCOCC(F)(F)C(F)F)CC2)S1.
What is the InChIKey of (5S)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole?
The InChIKey is PGWWVPPDGIHNIH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21F4N3OS/c1-10-8-18-12(22-10)20-4-2-19(3-5-20)6-7-21-9-13(16,17)11(14)15/h10-11H,2-9H2,1H3/t10-/m0/s1.
What are the key properties of (5S)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole?
(5S)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole has a molecular weight of 343.39 g/mol, XLogP of 2.01, 6 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-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 99828849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).