[(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate

C21H31N3O3 — CID 98221139

IUPAC[(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate
SMILESCC(=O)OC12C[C@H]3C[C@H](C1)CC(c1nc(CC4CCN(C)CC4)no1)(C3)C2
InChIInChI=1S/C21H31N3O3/c1-14(25)26-21-11-16-7-17(12-21)10-20(9-16,13-21)19-22-18(23-27-19)8-15-3-5-24(2)6-4-15/h15-17H,3-13H2,1-2H3/t16-,17-,20?,21?/m0/s1
InChIKeyFMCYCMURBRJWIH-AMZMEHNNSA-N
MW373.50 g/mol
LogP3.11
Rot. Bonds4

About [(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate

[(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate (PubChem CID 98221139) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is [(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate.

Molecular Properties

Compound Name[(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate
PubChem CID98221139
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name[(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate
SMILESCC(=O)OC12C[C@H]3C[C@H](C1)CC(c1nc(CC4CCN(C)CC4)no1)(C3)C2
InChIInChI=1S/C21H31N3O3/c1-14(25)26-21-11-16-7-17(12-21)10-20(9-16,13-21)19-22-18(23-27-19)8-15-3-5-24(2)6-4-15/h15-17H,3-13H2,1-2H3/t16-,17-,20?,21?/m0/s1
InChIKeyFMCYCMURBRJWIH-AMZMEHNNSA-N
XLogP3.11
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate with MolForge

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Related Compounds

3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
CID 115080068
1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 115080232
[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660304
[(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate
CID 100893863
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
1-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 115080074
(5R)-1-(2-methoxyethyl)-5-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one
CID 97157056
sodium;1-adamantyl acetate;hydride
CID 174617949
5-[(1S)-1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 95214394
[(5S,7R)-3-cyano-1-adamantyl] acetate
CID 721763
4-[3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol
CID 106950378
(4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 97455017

Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate?
The IUPAC name of [(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate (CID 98221139) is [(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate.
What is the SMILES notation for [(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate?
The canonical SMILES for [(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate is CC(=O)OC12C[C@H]3C[C@H](C1)CC(c1nc(CC4CCN(C)CC4)no1)(C3)C2.
What is the InChIKey of [(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate?
The InChIKey is FMCYCMURBRJWIH-AMZMEHNNSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14(25)26-21-11-16-7-17(12-21)10-20(9-16,13-21)19-22-18(23-27-19)8-15-3-5-24(2)6-4-15/h15-17H,3-13H2,1-2H3/t16-,17-,20?,21?/m0/s1.
What are the key properties of [(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate?
[(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate has a molecular weight of 373.50 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-adamantyl] acetate is sourced from PubChem (CID 98221139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).