2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

C13H18F3N3OS — CID 62969518

IUPAC2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESOC1CCCc2nc(N3CCN(CC(F)(F)F)CC3)sc21
InChIInChI=1S/C13H18F3N3OS/c14-13(15,16)8-18-4-6-19(7-5-18)12-17-9-2-1-3-10(20)11(9)21-12/h10,20H,1-8H2
InChIKeyOPCFDTUWDSITPR-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.20
Rot. Bonds2

About 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 62969518) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID62969518
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESOC1CCCc2nc(N3CCN(CC(F)(F)F)CC3)sc21
InChIInChI=1S/C13H18F3N3OS/c14-13(15,16)8-18-4-6-19(7-5-18)12-17-9-2-1-3-10(20)11(9)21-12/h10,20H,1-8H2
InChIKeyOPCFDTUWDSITPR-UHFFFAOYSA-N
XLogP2.20
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 62969518) is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is OC1CCCc2nc(N3CCN(CC(F)(F)F)CC3)sc21.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is OPCFDTUWDSITPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c14-13(15,16)8-18-4-6-19(7-5-18)12-17-9-2-1-3-10(20)11(9)21-12/h10,20H,1-8H2.
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 321.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 62969518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).