1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C22H19FN4O2S2 — CID 41272596

IUPAC1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)o1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H19FN4O2S2/c23-16-8-2-1-7-15(16)20-25-26-22(29-20)30-13-19(28)27-11-5-6-14(12-27)21-24-17-9-3-4-10-18(17)31-21/h1-4,7-10,14H,5-6,11-13H2/t14-/m0/s1
InChIKeyIMUVGGPNGVIAKX-AWEZNQCLSA-N
MW454.55 g/mol
LogP4.98
Rot. Bonds5

About 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 41272596) has the molecular formula C22H19FN4O2S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID41272596
Molecular FormulaC22H19FN4O2S2
Molecular Weight454.55 g/mol
Exact Mass454.09
IUPAC Name1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)o1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H19FN4O2S2/c23-16-8-2-1-7-15(16)20-25-26-22(29-20)30-13-19(28)27-11-5-6-14(12-27)21-24-17-9-3-4-10-18(17)31-21/h1-4,7-10,14H,5-6,11-13H2/t14-/m0/s1
InChIKeyIMUVGGPNGVIAKX-AWEZNQCLSA-N
XLogP4.98
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 41250707
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
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1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9233562
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94124003
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CID 90540311
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CID 9235840
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 41214012
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 41013766
(3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 41272596) is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccccc2F)o1)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is IMUVGGPNGVIAKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19FN4O2S2/c23-16-8-2-1-7-15(16)20-25-26-22(29-20)30-13-19(28)27-11-5-6-14(12-27)21-24-17-9-3-4-10-18(17)31-21/h1-4,7-10,14H,5-6,11-13H2/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 454.55 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 41272596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).