[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

C17H19N3O2S — CID 95768616

IUPAC[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESO=C([C@H]1CSc2ccccc2O1)N1CCC[C@@H](c2ccn[nH]2)C1
InChIInChI=1S/C17H19N3O2S/c21-17(15-11-23-16-6-2-1-5-14(16)22-15)20-9-3-4-12(10-20)13-7-8-18-19-13/h1-2,5-8,12,15H,3-4,9-11H2,(H,18,19)/t12-,15-/m1/s1
InChIKeyHYNIITTYVHNLLR-IUODEOHRSA-N
MW329.43 g/mol
LogP2.67
Rot. Bonds2

About [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 95768616) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID95768616
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESO=C([C@H]1CSc2ccccc2O1)N1CCC[C@@H](c2ccn[nH]2)C1
InChIInChI=1S/C17H19N3O2S/c21-17(15-11-23-16-6-2-1-5-14(16)22-15)20-9-3-4-12(10-20)13-7-8-18-19-13/h1-2,5-8,12,15H,3-4,9-11H2,(H,18,19)/t12-,15-/m1/s1
InChIKeyHYNIITTYVHNLLR-IUODEOHRSA-N
XLogP2.67
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768326
(3-methyl-2,3-dihydro-1-benzofuran-2-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 71930782
cyclopropyl-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 62866717
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 95329353
[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95775041
[(2R)-1,4-dioxan-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768695
cyclopent-3-en-1-yl-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95775037
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95768730
2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone
CID 71881156
(4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110271226
(2-aminocyclohexyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 64824388

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 95768616) is [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is O=C([C@H]1CSc2ccccc2O1)N1CCC[C@@H](c2ccn[nH]2)C1.
What is the InChIKey of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is HYNIITTYVHNLLR-IUODEOHRSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-17(15-11-23-16-6-2-1-5-14(16)22-15)20-9-3-4-12(10-20)13-7-8-18-19-13/h1-2,5-8,12,15H,3-4,9-11H2,(H,18,19)/t12-,15-/m1/s1.
What are the key properties of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 329.43 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95768616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).