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

C19H18F3N3OS — CID 90707739

IUPAC2-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1cccc2sc(N3CCC(Nc4ccc(C(F)(F)F)cc4)CC3)nc12
InChIInChI=1S/C19H18F3N3OS/c20-19(21,22)12-4-6-13(7-5-12)23-14-8-10-25(11-9-14)18-24-17-15(26)2-1-3-16(17)27-18/h1-7,14,23,26H,8-11H2
InChIKeyRSDAZJCOQZVXLU-UHFFFAOYSA-N
MW393.43 g/mol
LogP5.10
Rot. Bonds3

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

2-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol (PubChem CID 90707739) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol
PubChem CID90707739
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name2-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1cccc2sc(N3CCC(Nc4ccc(C(F)(F)F)cc4)CC3)nc12
InChIInChI=1S/C19H18F3N3OS/c20-19(21,22)12-4-6-13(7-5-12)23-14-8-10-25(11-9-14)18-24-17-15(26)2-1-3-16(17)27-18/h1-7,14,23,26H,8-11H2
InChIKeyRSDAZJCOQZVXLU-UHFFFAOYSA-N
XLogP5.10
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The IUPAC name of 2-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol (CID 90707739) is 2-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol is Oc1cccc2sc(N3CCC(Nc4ccc(C(F)(F)F)cc4)CC3)nc12.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The InChIKey is RSDAZJCOQZVXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c20-19(21,22)12-4-6-13(7-5-12)23-14-8-10-25(11-9-14)18-24-17-15(26)2-1-3-16(17)27-18/h1-7,14,23,26H,8-11H2.
What are the key properties of 2-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol?
2-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol has a molecular weight of 393.43 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 90707739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).