[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate

C21H18F2N2O3S — CID 9490776

IUPAC[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate
SMILESO=C(OCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H18F2N2O3S/c22-15-8-7-13(10-16(15)23)21(27)28-12-19(26)25-9-3-4-14(11-25)20-24-17-5-1-2-6-18(17)29-20/h1-2,5-8,10,14H,3-4,9,11-12H2/t14-/m0/s1
InChIKeyUSJFWDINUSQXGX-AWEZNQCLSA-N
MW416.45 g/mol
LogP4.14
Rot. Bonds4

About [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate

[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate (PubChem CID 9490776) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate
PubChem CID9490776
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Name[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate
SMILESO=C(OCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H18F2N2O3S/c22-15-8-7-13(10-16(15)23)21(27)28-12-19(26)25-9-3-4-14(11-25)20-24-17-5-1-2-6-18(17)29-20/h1-2,5-8,10,14H,3-4,9,11-12H2/t14-/m0/s1
InChIKeyUSJFWDINUSQXGX-AWEZNQCLSA-N
XLogP4.14
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate with MolForge

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Related Compounds

[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228925
[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
CID 16575693
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8646218
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199772
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8641353
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 9013099
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 9230777
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 41013766

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate?
The IUPAC name of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate (CID 9490776) is [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate.
What is the SMILES notation for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate?
The canonical SMILES for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate is O=C(OCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate?
The InChIKey is USJFWDINUSQXGX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c22-15-8-7-13(10-16(15)23)21(27)28-12-19(26)25-9-3-4-14(11-25)20-24-17-5-1-2-6-18(17)29-20/h1-2,5-8,10,14H,3-4,9,11-12H2/t14-/m0/s1.
What are the key properties of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate?
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate has a molecular weight of 416.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate is sourced from PubChem (CID 9490776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).