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

C18H21N3O3 — CID 95768326

IUPAC[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C18H21N3O3/c1-12-17(24-16-7-3-2-6-15(16)23-12)18(22)21-10-4-5-13(11-21)14-8-9-19-20-14/h2-3,6-9,12-13,17H,4-5,10-11H2,1H3,(H,19,20)/t12-,13-,17-/m0/s1
InChIKeyLGWMXGXOIAHPHB-DCGLDWPTSA-N
MW327.38 g/mol
LogP2.34
Rot. Bonds2

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

[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 95768326) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID95768326
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C18H21N3O3/c1-12-17(24-16-7-3-2-6-15(16)23-12)18(22)21-10-4-5-13(11-21)14-8-9-19-20-14/h2-3,6-9,12-13,17H,4-5,10-11H2,1H3,(H,19,20)/t12-,13-,17-/m0/s1
InChIKeyLGWMXGXOIAHPHB-DCGLDWPTSA-N
XLogP2.34
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methyl-2,3-dihydro-1-benzofuran-2-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 71930782
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-phenylazepan-1-yl)methanone
CID 90608525
[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 100840144
cyclopropyl-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 62866717
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768616
[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734396
[3-(methylamino)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone;hydrochloride
CID 119489248
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
azepan-1-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061458
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061459
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257363
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46698313

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 95768326) is [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCC[C@H](c2ccn[nH]2)C1.
What is the InChIKey of [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is LGWMXGXOIAHPHB-DCGLDWPTSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-17(24-16-7-3-2-6-15(16)23-12)18(22)21-10-4-5-13(11-21)14-8-9-19-20-14/h2-3,6-9,12-13,17H,4-5,10-11H2,1H3,(H,19,20)/t12-,13-,17-/m0/s1.
What are the key properties of [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 327.38 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95768326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).