3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol

C13H20F3N3OS — CID 136539875

IUPAC3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCCc1cnc(N2CCN(CC(C)(O)C(F)(F)F)CC2)s1
InChIInChI=1S/C13H20F3N3OS/c1-3-10-8-17-11(21-10)19-6-4-18(5-7-19)9-12(2,20)13(14,15)16/h8,20H,3-7,9H2,1-2H3
InChIKeyPPXSMXAPHJDSHF-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.14
Rot. Bonds4

About 3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol

3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 136539875) has the molecular formula C13H20F3N3OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID136539875
Molecular FormulaC13H20F3N3OS
Molecular Weight323.38 g/mol
Exact Mass323.13
IUPAC Name3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCCc1cnc(N2CCN(CC(C)(O)C(F)(F)F)CC2)s1
InChIInChI=1S/C13H20F3N3OS/c1-3-10-8-17-11(21-10)19-6-4-18(5-7-19)9-12(2,20)13(14,15)16/h8,20H,3-7,9H2,1-2H3
InChIKeyPPXSMXAPHJDSHF-UHFFFAOYSA-N
XLogP2.14
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of 3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol (CID 136539875) is 3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for 3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for 3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol is CCc1cnc(N2CCN(CC(C)(O)C(F)(F)F)CC2)s1.
What is the InChIKey of 3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is PPXSMXAPHJDSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3OS/c1-3-10-8-17-11(21-10)19-6-4-18(5-7-19)9-12(2,20)13(14,15)16/h8,20H,3-7,9H2,1-2H3.
What are the key properties of 3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol?
3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 323.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 136539875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).