1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone

C27H23F3N2O3S — CID 174513288

IUPAC1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(C1CCN(c2ccc3scnc3c2)CC1)C(O)(c1ccccc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H23F3N2O3S/c28-27(29,30)35-22-8-4-7-20(15-22)26(34,19-5-2-1-3-6-19)25(33)18-11-13-32(14-12-18)21-9-10-24-23(16-21)31-17-36-24/h1-10,15-18,34H,11-14H2
InChIKeyKMDOKVSHDFWFFA-UHFFFAOYSA-N
MW512.55 g/mol
LogP5.92
Rot. Bonds6

About 1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone

1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 174513288) has the molecular formula C27H23F3N2O3S and a molecular weight of 512.55 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone
PubChem CID174513288
Molecular FormulaC27H23F3N2O3S
Molecular Weight512.55 g/mol
Exact Mass512.14
IUPAC Name1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(C1CCN(c2ccc3scnc3c2)CC1)C(O)(c1ccccc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H23F3N2O3S/c28-27(29,30)35-22-8-4-7-20(15-22)26(34,19-5-2-1-3-6-19)25(33)18-11-13-32(14-12-18)21-9-10-24-23(16-21)31-17-36-24/h1-10,15-18,34H,11-14H2
InChIKeyKMDOKVSHDFWFFA-UHFFFAOYSA-N
XLogP5.92
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[[3-(Trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 91490726
N-(1,3-benzothiazol-5-yl)-2-(2,4-difluoro-3-methoxyphenyl)acetamide
CID 140158363
1-[4-(1,3-Benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 175245991

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone (CID 174513288) is 1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone is O=C(C1CCN(c2ccc3scnc3c2)CC1)C(O)(c1ccccc1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is KMDOKVSHDFWFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3S/c28-27(29,30)35-22-8-4-7-20(15-22)26(34,19-5-2-1-3-6-19)25(33)18-11-13-32(14-12-18)21-9-10-24-23(16-21)31-17-36-24/h1-10,15-18,34H,11-14H2.
What are the key properties of 1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone?
1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 512.55 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-5-yl)piperidin-4-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 174513288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).