2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

C18H21N3O4 — CID 125157233

IUPAC2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1noc([C@H]2CCCCN2C(=O)c2c(C)oc3c2C(=O)CCC3)n1
InChIInChI=1S/C18H21N3O4/c1-10-15(16-13(22)7-5-8-14(16)24-10)18(23)21-9-4-3-6-12(21)17-19-11(2)20-25-17/h12H,3-9H2,1-2H3/t12-/m1/s1
InChIKeyOEWXAFHTLMBVCD-GFCCVEGCSA-N
MW343.38 g/mol
LogP3.17
Rot. Bonds2

About 2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 125157233) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID125157233
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1noc([C@H]2CCCCN2C(=O)c2c(C)oc3c2C(=O)CCC3)n1
InChIInChI=1S/C18H21N3O4/c1-10-15(16-13(22)7-5-8-14(16)24-10)18(23)21-9-4-3-6-12(21)17-19-11(2)20-25-17/h12H,3-9H2,1-2H3/t12-/m1/s1
InChIKeyOEWXAFHTLMBVCD-GFCCVEGCSA-N
XLogP3.17
TPSA89.44 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 ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-3-[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 91839594
2-methyl-3-[(2R)-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 124756310
(2-chloro-6-fluorophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 56730024
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 53338089
furan-3-yl-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 95110697
[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 91783633
N-ethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)azepane-1-carboxamide
CID 110196408
1-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyridin-2-one
CID 172665955
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 90564068
3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 56749108
(3,6-dimethyl-1-benzofuran-2-yl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 70740941
(1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 51984943

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 125157233) is 2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is Cc1noc([C@H]2CCCCN2C(=O)c2c(C)oc3c2C(=O)CCC3)n1.
What is the InChIKey of 2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is OEWXAFHTLMBVCD-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-10-15(16-13(22)7-5-8-14(16)24-10)18(23)21-9-4-3-6-12(21)17-19-11(2)20-25-17/h12H,3-9H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 343.38 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 125157233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).