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

C23H25N3O4 — CID 1456514

IUPAC[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methylphenyl)methanone
SMILESCOc1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccccc4C)C3)n2)cc1OC
InChIInChI=1S/C23H25N3O4/c1-15-7-4-5-9-18(15)23(27)26-12-6-8-17(14-26)22-24-21(25-30-22)16-10-11-19(28-2)20(13-16)29-3/h4-5,7,9-11,13,17H,6,8,12,14H2,1-3H3/t17-/m0/s1
InChIKeyQGCRPMMJUKNMLO-KRWDZBQOSA-N
MW407.47 g/mol
LogP4.08
Rot. Bonds5

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

[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methylphenyl)methanone (PubChem CID 1456514) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methylphenyl)methanone
PubChem CID1456514
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methylphenyl)methanone
SMILESCOc1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccccc4C)C3)n2)cc1OC
InChIInChI=1S/C23H25N3O4/c1-15-7-4-5-9-18(15)23(27)26-12-6-8-17(14-26)22-24-21(25-30-22)16-10-11-19(28-2)20(13-16)29-3/h4-5,7,9-11,13,17H,6,8,12,14H2,1-3H3/t17-/m0/s1
InChIKeyQGCRPMMJUKNMLO-KRWDZBQOSA-N
XLogP4.08
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 1456549
(2-methylphenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226141
(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
[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 3226114
(3,4-dimethoxyphenyl)-[(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456302
[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone
CID 1456452
[(3R)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone
CID 1456451
1-[(3R)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-ethylbutan-1-one
CID 1456447
N-[3-[5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 92897565
(2,3-dimethoxyphenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226013
(4-methylphenyl)-[(3R)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1457150

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methylphenyl)methanone (CID 1456514) is [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methylphenyl)methanone is COc1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccccc4C)C3)n2)cc1OC.
What is the InChIKey of [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is QGCRPMMJUKNMLO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-7-4-5-9-18(15)23(27)26-12-6-8-17(14-26)22-24-21(25-30-22)16-10-11-19(28-2)20(13-16)29-3/h4-5,7,9-11,13,17H,6,8,12,14H2,1-3H3/t17-/m0/s1.
What are the key properties of [(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methylphenyl)methanone?
[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 407.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(2-methylphenyl)methanone is sourced from PubChem (CID 1456514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).