(2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

C25H29N3O4 — CID 1454269

IUPAC(2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC[C@H](c2nc(-c3ccc(C(C)C)cc3)no2)C1
InChIInChI=1S/C25H29N3O4/c1-16(2)17-10-12-18(13-11-17)23-26-24(32-27-23)19-7-6-14-28(15-19)25(29)22-20(30-3)8-5-9-21(22)31-4/h5,8-13,16,19H,6-7,14-15H2,1-4H3/t19-/m0/s1
InChIKeyXHOFCFJVSUIXTD-IBGZPJMESA-N
MW435.52 g/mol
LogP4.90
Rot. Bonds6

About (2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

(2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 1454269) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
PubChem CID1454269
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC[C@H](c2nc(-c3ccc(C(C)C)cc3)no2)C1
InChIInChI=1S/C25H29N3O4/c1-16(2)17-10-12-18(13-11-17)23-26-24(32-27-23)19-7-6-14-28(15-19)25(29)22-20(30-3)8-5-9-21(22)31-4/h5,8-13,16,19H,6-7,14-15H2,1-4H3/t19-/m0/s1
InChIKeyXHOFCFJVSUIXTD-IBGZPJMESA-N
XLogP4.90
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,3-dimethoxyphenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3225956
(2,6-difluorophenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1454106
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 42764576
(2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226083
(2-methoxyphenyl)-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226059
2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 3225938
2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 1454190
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 3226157
[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 1456549
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3225906
[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1454031
(3,4-dimethoxyphenyl)-[(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456302

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 1454269) is (2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is COc1cccc(OC)c1C(=O)N1CCC[C@H](c2nc(-c3ccc(C(C)C)cc3)no2)C1.
What is the InChIKey of (2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is XHOFCFJVSUIXTD-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29N3O4/c1-16(2)17-10-12-18(13-11-17)23-26-24(32-27-23)19-7-6-14-28(15-19)25(29)22-20(30-3)8-5-9-21(22)31-4/h5,8-13,16,19H,6-7,14-15H2,1-4H3/t19-/m0/s1.
What are the key properties of (2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
(2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 435.52 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 1454269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).