[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone

C24H27N3O5 — CID 1456452

IUPAC[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(OC)c(OC)c4)no3)C2)cc1
InChIInChI=1S/C24H27N3O5/c1-4-31-19-10-7-16(8-11-19)24(28)27-13-5-6-18(15-27)23-25-22(26-32-23)17-9-12-20(29-2)21(14-17)30-3/h7-12,14,18H,4-6,13,15H2,1-3H3/t18-/m0/s1
InChIKeyJOXBXEGGUJPZHC-SFHVURJKSA-N
MW437.50 g/mol
LogP4.17
Rot. Bonds7

About [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone

[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone (PubChem CID 1456452) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone
PubChem CID1456452
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(OC)c(OC)c4)no3)C2)cc1
InChIInChI=1S/C24H27N3O5/c1-4-31-19-10-7-16(8-11-19)24(28)27-13-5-6-18(15-27)23-25-22(26-32-23)17-9-12-20(29-2)21(14-17)30-3/h7-12,14,18H,4-6,13,15H2,1-3H3/t18-/m0/s1
InChIKeyJOXBXEGGUJPZHC-SFHVURJKSA-N
XLogP4.17
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone
CID 1456451
(3,4-dimethoxyphenyl)-[(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456302
[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 3226114
[(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 52521512
(4-methylphenyl)-[(3R)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1457150
[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 1456549
(2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226083
1-[(3R)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-ethylbutan-1-one
CID 1456447
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 3553771
[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 3975771
[(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 1456159
[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methylphenyl)methanone
CID 1456514

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone (CID 1456452) is [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(OC)c(OC)c4)no3)C2)cc1.
What is the InChIKey of [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone?
The InChIKey is JOXBXEGGUJPZHC-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-4-31-19-10-7-16(8-11-19)24(28)27-13-5-6-18(15-27)23-25-22(26-32-23)17-9-12-20(29-2)21(14-17)30-3/h7-12,14,18H,4-6,13,15H2,1-3H3/t18-/m0/s1.
What are the key properties of [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone?
[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone has a molecular weight of 437.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 1456452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).