3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one

C19H24F3N3O2S — CID 112808962

IUPAC3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
SMILESCC(C)CN1CCN(C(=O)CC(O)(c2nc3ccccc3s2)C(F)(F)F)CC1
InChIInChI=1S/C19H24F3N3O2S/c1-13(2)12-24-7-9-25(10-8-24)16(26)11-18(27,19(20,21)22)17-23-14-5-3-4-6-15(14)28-17/h3-6,13,27H,7-12H2,1-2H3
InChIKeyCAESKWOMQHTCKO-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.24
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one (PubChem CID 112808962) has the molecular formula C19H24F3N3O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
PubChem CID112808962
Molecular FormulaC19H24F3N3O2S
Molecular Weight415.48 g/mol
Exact Mass415.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
SMILESCC(C)CN1CCN(C(=O)CC(O)(c2nc3ccccc3s2)C(F)(F)F)CC1
InChIInChI=1S/C19H24F3N3O2S/c1-13(2)12-24-7-9-25(10-8-24)16(26)11-18(27,19(20,21)22)17-23-14-5-3-4-6-15(14)28-17/h3-6,13,27H,7-12H2,1-2H3
InChIKeyCAESKWOMQHTCKO-UHFFFAOYSA-N
XLogP3.24
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one
CID 112810638
3-(1,3-benzothiazol-2-yl)-1-(4-cyclopentylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxybutan-1-one
CID 112815526
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide
CID 112827377
ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate
CID 112810584
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(2-morpholin-4-ylpropyl)butanamide
CID 112820591
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
CID 110884012
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid
CID 120515969
3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112808967
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(3-hydroxypropyl)butanamide
CID 110888396
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]-cyclopropylamino]acetic acid
CID 120517678
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide
CID 42937418
3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 17442266

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one (CID 112808962) is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one is CC(C)CN1CCN(C(=O)CC(O)(c2nc3ccccc3s2)C(F)(F)F)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one?
The InChIKey is CAESKWOMQHTCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O2S/c1-13(2)12-24-7-9-25(10-8-24)16(26)11-18(27,19(20,21)22)17-23-14-5-3-4-6-15(14)28-17/h3-6,13,27H,7-12H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one?
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one has a molecular weight of 415.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 112808962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).