1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one

C22H25FN2O3S — CID 25011245

IUPAC1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25FN2O3S/c1-16(26)13-21-20-14-18(23)7-8-22(20)29(27,28)25(21)19-9-11-24(12-10-19)15-17-5-3-2-4-6-17/h2-8,14,19,21H,9-13,15H2,1H3/t21-/m0/s1
InChIKeyHBPNDSTWZWNYBD-NRFANRHFSA-N
MW416.52 g/mol
LogP3.51
Rot. Bonds5

About 1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one

1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one (PubChem CID 25011245) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
PubChem CID25011245
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25FN2O3S/c1-16(26)13-21-20-14-18(23)7-8-22(20)29(27,28)25(21)19-9-11-24(12-10-19)15-17-5-3-2-4-6-17/h2-8,14,19,21H,9-13,15H2,1H3/t21-/m0/s1
InChIKeyHBPNDSTWZWNYBD-NRFANRHFSA-N
XLogP3.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 25011256
2-[2-(1-benzylpiperidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
CID 25116567
ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
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CID 910923
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967
1-benzyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazine
CID 1334692
1-(1-benzylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine
CID 1361233
1-(1-benzylpiperidin-4-yl)butane-1,3-dione
CID 82665728
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
(1-benzylpiperidin-4-yl) 3-oxobutanoate
CID 13108113
3-(1-benzylpiperidin-4-yl)-5-fluoro-1H-benzimidazol-2-one
CID 139785932
N-(1-benzylpiperidin-4-yl)-N-methylcarbamoyl chloride
CID 82379735

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one (CID 25011245) is 1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one is CC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
The InChIKey is HBPNDSTWZWNYBD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-16(26)13-21-20-14-18(23)7-8-22(20)29(27,28)25(21)19-9-11-24(12-10-19)15-17-5-3-2-4-6-17/h2-8,14,19,21H,9-13,15H2,1H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one has a molecular weight of 416.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one is sourced from PubChem (CID 25011245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).