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

C18H21N3O2S — CID 95602851

IUPAC[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C([C@H]1CSc2ccccc2O1)N1CCCC[C@@H]1Cn1cccn1
InChIInChI=1S/C18H21N3O2S/c22-18(16-13-24-17-8-2-1-7-15(17)23-16)21-11-4-3-6-14(21)12-20-10-5-9-19-20/h1-2,5,7-10,14,16H,3-4,6,11-13H2/t14-,16-/m1/s1
InChIKeyXSWTVBHDOVGBPS-GDBMZVCRSA-N
MW343.45 g/mol
LogP2.82
Rot. Bonds3

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

[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 95602851) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID95602851
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C([C@H]1CSc2ccccc2O1)N1CCCC[C@@H]1Cn1cccn1
InChIInChI=1S/C18H21N3O2S/c22-18(16-13-24-17-8-2-1-7-15(17)23-16)21-11-4-3-6-14(21)12-20-10-5-9-19-20/h1-2,5,7-10,14,16H,3-4,6,11-13H2/t14-,16-/m1/s1
InChIKeyXSWTVBHDOVGBPS-GDBMZVCRSA-N
XLogP2.82
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602567
[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95605801
[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95327783
cyclobutyl-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 73440121
[(1R)-2,3-dihydro-1H-inden-1-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95323921
2-[2-oxo-2-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethyl]benzamide
CID 167897213
2-[cyclopropyl(methyl)amino]-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95607603
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 95603037
(2-methylfuran-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95345998
[(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95319762
[(3R)-oxolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603909
2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 56778842

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (CID 95602851) is [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is O=C([C@H]1CSc2ccccc2O1)N1CCCC[C@@H]1Cn1cccn1.
What is the InChIKey of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is XSWTVBHDOVGBPS-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-18(16-13-24-17-8-2-1-7-15(17)23-16)21-11-4-3-6-14(21)12-20-10-5-9-19-20/h1-2,5,7-10,14,16H,3-4,6,11-13H2/t14-,16-/m1/s1.
What are the key properties of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 343.45 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 95602851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).