[4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone

C23H24F3N3O3S — CID 144699641

IUPAC[4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone
SMILESCC(CC1(O)CCN(C(=O)c2ccc(NOc3cccc4scnc34)cc2)CC1)C(F)(F)F
InChIInChI=1S/C23H24F3N3O3S/c1-15(23(24,25)26)13-22(31)9-11-29(12-10-22)21(30)16-5-7-17(8-6-16)28-32-18-3-2-4-19-20(18)27-14-33-19/h2-8,14-15,28,31H,9-13H2,1H3
InChIKeyUVZKAGNVOFJTDX-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.26
Rot. Bonds6

About [4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone

[4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone (PubChem CID 144699641) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone
PubChem CID144699641
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name[4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone
SMILESCC(CC1(O)CCN(C(=O)c2ccc(NOc3cccc4scnc34)cc2)CC1)C(F)(F)F
InChIInChI=1S/C23H24F3N3O3S/c1-15(23(24,25)26)13-22(31)9-11-29(12-10-22)21(30)16-5-7-17(8-6-16)28-32-18-3-2-4-19-20(18)27-14-33-19/h2-8,14-15,28,31H,9-13H2,1H3
InChIKeyUVZKAGNVOFJTDX-UHFFFAOYSA-N
XLogP5.26
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 144699607
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone
CID 178004074
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone
CID 160995455
[4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone
CID 144700060
N-[4-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 178004067
[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 159868297
N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 90447665
N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 144699523
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone
CID 146582836
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 144699982
N-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 123178826
[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidin-1-yl]-[4-(2-quinolin-8-yloxyhydrazinyl)phenyl]methanone
CID 144700092

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone (CID 144699641) is [4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone is CC(CC1(O)CCN(C(=O)c2ccc(NOc3cccc4scnc34)cc2)CC1)C(F)(F)F.
What is the InChIKey of [4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone?
The InChIKey is UVZKAGNVOFJTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c1-15(23(24,25)26)13-22(31)9-11-29(12-10-22)21(30)16-5-7-17(8-6-16)28-32-18-3-2-4-19-20(18)27-14-33-19/h2-8,14-15,28,31H,9-13H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone?
[4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone has a molecular weight of 479.52 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 144699641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).