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

C20H19F3N2O2S — CID 91490726

IUPAC5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1c(N2CCC(Cc3cccc(OC(F)(F)F)c3)CC2)ccc2scnc12
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)27-15-3-1-2-14(11-15)10-13-6-8-25(9-7-13)16-4-5-17-18(19(16)26)24-12-28-17/h1-5,11-13,26H,6-10H2
InChIKeyGNSHFYYINREWNF-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.36
Rot. Bonds4

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

5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol (PubChem CID 91490726) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
PubChem CID91490726
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1c(N2CCC(Cc3cccc(OC(F)(F)F)c3)CC2)ccc2scnc12
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)27-15-3-1-2-14(11-15)10-13-6-8-25(9-7-13)16-4-5-17-18(19(16)26)24-12-28-17/h1-5,11-13,26H,6-10H2
InChIKeyGNSHFYYINREWNF-UHFFFAOYSA-N
XLogP5.36
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[3-(Trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 90766327
6-[4-[[4-(Trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol
CID 90882774
5-[4-[[2-(1,1,2,2,2-Pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 91187009
5-[4-[2-(1,1,2,2,2-Pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 91294034
5-[4-[[2-(1,1,2,2,2-Pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
CID 91317980
5-[4-[[3-(Trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
CID 91448653
6-[4-[[4-(1,1,2,2,2-Pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
CID 91557619
2-[[4-(4-Methoxy-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-(trifluoromethyl)phenol
CID 136060544
2-Amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline
CID 143962381
1-[1-(1,3-Benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 174513288
6-[3-(2-Cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol
CID 164910614
5-[4-(4-Methylphenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 67274111

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The IUPAC name of 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol (CID 91490726) is 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol is Oc1c(N2CCC(Cc3cccc(OC(F)(F)F)c3)CC2)ccc2scnc12.
What is the InChIKey of 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The InChIKey is GNSHFYYINREWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c21-20(22,23)27-15-3-1-2-14(11-15)10-13-6-8-25(9-7-13)16-4-5-17-18(19(16)26)24-12-28-17/h1-5,11-13,26H,6-10H2.
What are the key properties of 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol has a molecular weight of 408.45 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 91490726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).