4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol

C20H18F5N3OS — CID 87764880

IUPAC4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol
SMILESOc1cc(N2CCN(Cc3ccc(C(F)(F)C(F)(F)F)cc3)CC2)c2ncsc2c1
InChIInChI=1S/C20H18F5N3OS/c21-19(22,20(23,24)25)14-3-1-13(2-4-14)11-27-5-7-28(8-6-27)16-9-15(29)10-17-18(16)26-12-30-17/h1-4,9-10,12,29H,5-8,11H2
InChIKeyYZDQIJAEQBOXGX-UHFFFAOYSA-N
MW443.44 g/mol
LogP4.98
Rot. Bonds4

About 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol

4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol (PubChem CID 87764880) has the molecular formula C20H18F5N3OS and a molecular weight of 443.44 g/mol. Its IUPAC name is 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol
PubChem CID87764880
Molecular FormulaC20H18F5N3OS
Molecular Weight443.44 g/mol
Exact Mass443.11
IUPAC Name4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol
SMILESOc1cc(N2CCN(Cc3ccc(C(F)(F)C(F)(F)F)cc3)CC2)c2ncsc2c1
InChIInChI=1S/C20H18F5N3OS/c21-19(22,20(23,24)25)14-3-1-13(2-4-14)11-27-5-7-28(8-6-27)16-9-15(29)10-17-18(16)26-12-30-17/h1-4,9-10,12,29H,5-8,11H2
InChIKeyYZDQIJAEQBOXGX-UHFFFAOYSA-N
XLogP4.98
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol?
The IUPAC name of 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol (CID 87764880) is 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol.
What is the SMILES notation for 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol?
The canonical SMILES for 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol is Oc1cc(N2CCN(Cc3ccc(C(F)(F)C(F)(F)F)cc3)CC2)c2ncsc2c1.
What is the InChIKey of 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol?
The InChIKey is YZDQIJAEQBOXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3OS/c21-19(22,20(23,24)25)14-3-1-13(2-4-14)11-27-5-7-28(8-6-27)16-9-15(29)10-17-18(16)26-12-30-17/h1-4,9-10,12,29H,5-8,11H2.
What are the key properties of 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol?
4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol has a molecular weight of 443.44 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 87764880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).