4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol

C21H19F5N2OS — CID 87334057

IUPAC4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol
SMILESOc1ccc2scnc2c1N1CCC(Cc2cccc(C(F)(F)C(F)(F)F)c2)CC1
InChIInChI=1S/C21H19F5N2OS/c22-20(23,21(24,25)26)15-3-1-2-14(11-15)10-13-6-8-28(9-7-13)19-16(29)4-5-17-18(19)27-12-30-17/h1-5,11-13,29H,6-10H2
InChIKeyBDHPEZKJXPSQPX-UHFFFAOYSA-N
MW442.45 g/mol
LogP6.12
Rot. Bonds4

About 4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol

4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol (PubChem CID 87334057) has the molecular formula C21H19F5N2OS and a molecular weight of 442.45 g/mol. Its IUPAC name is 4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol.

Molecular Properties

Compound Name4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol
PubChem CID87334057
Molecular FormulaC21H19F5N2OS
Molecular Weight442.45 g/mol
Exact Mass442.11
IUPAC Name4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol
SMILESOc1ccc2scnc2c1N1CCC(Cc2cccc(C(F)(F)C(F)(F)F)c2)CC1
InChIInChI=1S/C21H19F5N2OS/c22-20(23,21(24,25)26)15-3-1-2-14(11-15)10-13-6-8-28(9-7-13)19-16(29)4-5-17-18(19)27-12-30-17/h1-5,11-13,29H,6-10H2
InChIKeyBDHPEZKJXPSQPX-UHFFFAOYSA-N
XLogP6.12
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol?
The IUPAC name of 4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol (CID 87334057) is 4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol.
What is the SMILES notation for 4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol?
The canonical SMILES for 4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol is Oc1ccc2scnc2c1N1CCC(Cc2cccc(C(F)(F)C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol?
The InChIKey is BDHPEZKJXPSQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2OS/c22-20(23,21(24,25)26)15-3-1-2-14(11-15)10-13-6-8-28(9-7-13)19-16(29)4-5-17-18(19)27-12-30-17/h1-5,11-13,29H,6-10H2.
What are the key properties of 4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol?
4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol has a molecular weight of 442.45 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol is sourced from PubChem (CID 87334057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).