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

C13H20F3N3OS — CID 95345942

IUPAC4-methyl-2-[(2S)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole
SMILESCc1csc(N2CCN(CCOCC(F)(F)F)C[C@@H]2C)n1
InChIInChI=1S/C13H20F3N3OS/c1-10-8-21-12(17-10)19-4-3-18(7-11(19)2)5-6-20-9-13(14,15)16/h8,11H,3-7,9H2,1-2H3/t11-/m0/s1
InChIKeyVKPWTTOHEINZGZ-NSHDSACASA-N
MW323.38 g/mol
LogP2.54
Rot. Bonds5

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

4-methyl-2-[(2S)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole (PubChem CID 95345942) has the molecular formula C13H20F3N3OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-methyl-2-[(2S)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[(2S)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole
PubChem CID95345942
Molecular FormulaC13H20F3N3OS
Molecular Weight323.38 g/mol
Exact Mass323.13
IUPAC Name4-methyl-2-[(2S)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole
SMILESCc1csc(N2CCN(CCOCC(F)(F)F)C[C@@H]2C)n1
InChIInChI=1S/C13H20F3N3OS/c1-10-8-21-12(17-10)19-4-3-18(7-11(19)2)5-6-20-9-13(14,15)16/h8,11H,3-7,9H2,1-2H3/t11-/m0/s1
InChIKeyVKPWTTOHEINZGZ-NSHDSACASA-N
XLogP2.54
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.54
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 4-methyl-2-[(2S)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[(2S)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole (CID 95345942) is 4-methyl-2-[(2S)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[(2S)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[(2S)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole is Cc1csc(N2CCN(CCOCC(F)(F)F)C[C@@H]2C)n1.
What is the InChIKey of 4-methyl-2-[(2S)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is VKPWTTOHEINZGZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H20F3N3OS/c1-10-8-21-12(17-10)19-4-3-18(7-11(19)2)5-6-20-9-13(14,15)16/h8,11H,3-7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-methyl-2-[(2S)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole?
4-methyl-2-[(2S)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 323.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2S)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 95345942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).