2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol

C19H18F3N3O2S — CID 91359113

IUPAC2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol
SMILESOc1ccc2nc(N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)sc2c1
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)27-15-4-1-12(2-5-15)23-13-7-9-25(10-8-13)18-24-16-6-3-14(26)11-17(16)28-18/h1-6,11,13,23,26H,7-10H2
InChIKeyCKEIMTYQBREYST-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.98
Rot. Bonds4

About 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol

2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol (PubChem CID 91359113) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol
PubChem CID91359113
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol
SMILESOc1ccc2nc(N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)sc2c1
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)27-15-4-1-12(2-5-15)23-13-7-9-25(10-8-13)18-24-16-6-3-14(26)11-17(16)28-18/h1-6,11,13,23,26H,7-10H2
InChIKeyCKEIMTYQBREYST-UHFFFAOYSA-N
XLogP4.98
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-anilinopiperidin-1-yl)-1,3-benzothiazol-6-ol
CID 91441677
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 90609789
2-[4-(propylamino)piperidin-1-yl]-1,3-benzothiazol-6-ol
CID 91806718
2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride
CID 56960298
2-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-benzothiazol-5-ol
CID 91133031
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 90609783
N-[4-(trifluoromethoxy)phenyl]thian-4-amine
CID 43511277
2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde
CID 121404793
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 90612073
1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 90611413
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-methylpiperidine-4-carboxamide
CID 71802530
N-(4,4-difluorocyclohexyl)-4-(trifluoromethoxy)aniline
CID 177312690

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol (CID 91359113) is 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol is Oc1ccc2nc(N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)sc2c1.
What is the InChIKey of 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol?
The InChIKey is CKEIMTYQBREYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c20-19(21,22)27-15-4-1-12(2-5-15)23-13-7-9-25(10-8-13)18-24-16-6-3-14(26)11-17(16)28-18/h1-6,11,13,23,26H,7-10H2.
What are the key properties of 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol?
2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol has a molecular weight of 409.43 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 91359113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).