[(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

C18H21N3O4 — CID 95734396

IUPAC[(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
SMILESCc1nc([C@@H]2CCCN(C(=O)[C@@H]3Oc4ccccc4O[C@H]3C)C2)no1
InChIInChI=1S/C18H21N3O4/c1-11-16(24-15-8-4-3-7-14(15)23-11)18(22)21-9-5-6-13(10-21)17-19-12(2)25-20-17/h3-4,7-8,11,13,16H,5-6,9-10H2,1-2H3/t11-,13+,16+/m0/s1
InChIKeyRWLMOFBNVOQWET-NORZTCDRSA-N
MW343.38 g/mol
LogP2.31
Rot. Bonds2

About [(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

[(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 (PubChem CID 95734396) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID95734396
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name[(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
SMILESCc1nc([C@@H]2CCCN(C(=O)[C@@H]3Oc4ccccc4O[C@H]3C)C2)no1
InChIInChI=1S/C18H21N3O4/c1-11-16(24-15-8-4-3-7-14(15)23-11)18(22)21-9-5-6-13(10-21)17-19-12(2)25-20-17/h3-4,7-8,11,13,16H,5-6,9-10H2,1-2H3/t11-,13+,16+/m0/s1
InChIKeyRWLMOFBNVOQWET-NORZTCDRSA-N
XLogP2.31
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95771104
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734429
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-phenylazepan-1-yl)methanone
CID 90608525
[(3R)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(2S,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 98767778
[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768326
[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95734380
[3-(methylamino)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone;hydrochloride
CID 119489248
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
[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 100840144
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46698313
(2S)-2-(dimethylamino)-1-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-phenylethanone
CID 95734813

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc([C@@H]2CCCN(C(=O)[C@@H]3Oc4ccccc4O[C@H]3C)C2)no1.
What is the InChIKey of [(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?
The InChIKey is RWLMOFBNVOQWET-NORZTCDRSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-16(24-15-8-4-3-7-14(15)23-11)18(22)21-9-5-6-13(10-21)17-19-12(2)25-20-17/h3-4,7-8,11,13,16H,5-6,9-10H2,1-2H3/t11-,13+,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 343.38 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 95734396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).