3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide

C21H20F3N3O3S — CID 42937418

IUPAC3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide
SMILESO=C(CC(O)(c1nc2ccccc2s1)C(F)(F)F)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H20F3N3O3S/c22-21(23,24)20(29,19-26-16-3-1-2-4-17(16)31-19)13-18(28)25-14-5-7-15(8-6-14)27-9-11-30-12-10-27/h1-8,29H,9-13H2,(H,25,28)
InChIKeyLFJYDEXREKIDLI-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.91
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide (PubChem CID 42937418) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide
PubChem CID42937418
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide
SMILESO=C(CC(O)(c1nc2ccccc2s1)C(F)(F)F)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H20F3N3O3S/c22-21(23,24)20(29,19-26-16-3-1-2-4-17(16)31-19)13-18(28)25-14-5-7-15(8-6-14)27-9-11-30-12-10-27/h1-8,29H,9-13H2,(H,25,28)
InChIKeyLFJYDEXREKIDLI-UHFFFAOYSA-N
XLogP3.91
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 17442266
(3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 29371128
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-(1-morpholin-4-ylpropan-2-yl)butanamide
CID 112827377
3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112811245
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(3-hydroxypropyl)butanamide
CID 110888396
3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide
CID 26007926
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
CID 110884012
N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405947
2-(1,3-benzothiazol-2-ylmethoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7594237
N-(4-morpholin-4-ylphenyl)-2-phenoxyacetamide
CID 675127
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]-cyclopropylamino]acetic acid
CID 120517678

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide (CID 42937418) is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide is O=C(CC(O)(c1nc2ccccc2s1)C(F)(F)F)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide?
The InChIKey is LFJYDEXREKIDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c22-21(23,24)20(29,19-26-16-3-1-2-4-17(16)31-19)13-18(28)25-14-5-7-15(8-6-14)27-9-11-30-12-10-27/h1-8,29H,9-13H2,(H,25,28).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide?
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide has a molecular weight of 451.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide is sourced from PubChem (CID 42937418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).