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

C20H18F5N3O2S — CID 91557619

IUPAC6-[4-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1cc(N2CCN(Cc3ccc(OC(F)(F)C(F)(F)F)cc3)CC2)cc2scnc12
InChIInChI=1S/C20H18F5N3O2S/c21-19(22,23)20(24,25)30-15-3-1-13(2-4-15)11-27-5-7-28(8-6-27)14-9-16(29)18-17(10-14)31-12-26-18/h1-4,9-10,12,29H,5-8,11H2
InChIKeyLJESYUSRHVNSRT-UHFFFAOYSA-N
MW459.44 g/mol
LogP4.86
Rot. Bonds5

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

6-[4-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol (PubChem CID 91557619) has the molecular formula C20H18F5N3O2S and a molecular weight of 459.44 g/mol. Its IUPAC name is 6-[4-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name6-[4-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
PubChem CID91557619
Molecular FormulaC20H18F5N3O2S
Molecular Weight459.44 g/mol
Exact Mass459.10
IUPAC Name6-[4-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1cc(N2CCN(Cc3ccc(OC(F)(F)C(F)(F)F)cc3)CC2)cc2scnc12
InChIInChI=1S/C20H18F5N3O2S/c21-19(22,23)20(24,25)30-15-3-1-13(2-4-15)11-27-5-7-28(8-6-27)14-9-16(29)18-17(10-14)31-12-26-18/h1-4,9-10,12,29H,5-8,11H2
InChIKeyLJESYUSRHVNSRT-UHFFFAOYSA-N
XLogP4.86
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-[4-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
The IUPAC name of 6-[4-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol (CID 91557619) is 6-[4-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 6-[4-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 6-[4-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol is Oc1cc(N2CCN(Cc3ccc(OC(F)(F)C(F)(F)F)cc3)CC2)cc2scnc12.
What is the InChIKey of 6-[4-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
The InChIKey is LJESYUSRHVNSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3O2S/c21-19(22,23)20(24,25)30-15-3-1-13(2-4-15)11-27-5-7-28(8-6-27)14-9-16(29)18-17(10-14)31-12-26-18/h1-4,9-10,12,29H,5-8,11H2.
What are the key properties of 6-[4-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
6-[4-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol has a molecular weight of 459.44 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 91557619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).