6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol

C20H19F3N2O2S — CID 90882774

IUPAC6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol
SMILESOc1cc2ncsc2cc1N1CCC(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)27-15-3-1-13(2-4-15)9-14-5-7-25(8-6-14)17-11-19-16(10-18(17)26)24-12-28-19/h1-4,10-12,14,26H,5-9H2
InChIKeyOLGCLRBDJUWBBO-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.36
Rot. Bonds4

About 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol

6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol (PubChem CID 90882774) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol.

Molecular Properties

Compound Name6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol
PubChem CID90882774
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol
SMILESOc1cc2ncsc2cc1N1CCC(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)27-15-3-1-13(2-4-15)9-14-5-7-25(8-6-14)17-11-19-16(10-18(17)26)24-12-28-19/h1-4,10-12,14,26H,5-9H2
InChIKeyOLGCLRBDJUWBBO-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-Hydroxy-2-[(1E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
CID 22331957
2-[1-[4-(5-Methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol
CID 70896943
4-[4-[4-(1,1,2,2,2-Pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol
CID 87333626
4-[4-[3-(1,1,2,2,2-Pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-5-ol
CID 87333988
4-[4-[[3-(1,1,2,2,2-Pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol
CID 87334057
4-[4-[[3-(1,1,2,2,2-Pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol
CID 87764183
6-[4-[4-(1,1,2,2,2-Pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 90764790
6-[4-[[4-(Trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol
CID 91003583
4-[4-[[2-(Trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol
CID 91045287
4-[4-[[2-(Trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol
CID 91158282
5-[4-[[2-(1,1,2,2,2-Pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 91187009
6-[4-[4-(Trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-5-ol
CID 91404096

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol?
The IUPAC name of 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol (CID 90882774) is 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol.
What is the SMILES notation for 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol?
The canonical SMILES for 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol is Oc1cc2ncsc2cc1N1CCC(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol?
The InChIKey is OLGCLRBDJUWBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c21-20(22,23)27-15-3-1-13(2-4-15)9-14-5-7-25(8-6-14)17-11-19-16(10-18(17)26)24-12-28-19/h1-4,10-12,14,26H,5-9H2.
What are the key properties of 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol?
6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-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 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol is sourced from PubChem (CID 90882774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).