3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole

C21H25N3O2 — CID 97320008

IUPAC3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1Cc1nc(CN2CC[C@H](C)C[C@@H]2c2ccco2)no1
InChIInChI=1S/C21H25N3O2/c1-15-9-10-24(18(12-15)19-8-5-11-25-19)14-20-22-21(26-23-20)13-17-7-4-3-6-16(17)2/h3-8,11,15,18H,9-10,12-14H2,1-2H3/t15-,18+/m0/s1
InChIKeyDJRCRRYHZOIBJS-MAUKXSAKSA-N
MW351.45 g/mol
LogP4.54
Rot. Bonds5

About 3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole

3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole (PubChem CID 97320008) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
PubChem CID97320008
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1Cc1nc(CN2CC[C@H](C)C[C@@H]2c2ccco2)no1
InChIInChI=1S/C21H25N3O2/c1-15-9-10-24(18(12-15)19-8-5-11-25-19)14-20-22-21(26-23-20)13-17-7-4-3-6-16(17)2/h3-8,11,15,18H,9-10,12-14H2,1-2H3/t15-,18+/m0/s1
InChIKeyDJRCRRYHZOIBJS-MAUKXSAKSA-N
XLogP4.54
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2R,4R)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 99847632
3-[(2R,4R)-2-(furan-2-yl)-4-methylpiperidin-1-yl]-N-methylpropanamide
CID 99106920
[1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]methanol
CID 111858339
3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 91646541
1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909685
1-[1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110020364
1-cyclopropyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 55202009
4-chloro-6-[(2S,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]-2-methylpyrimidine
CID 98787488
5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 120870598
2-[[methyl-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]cyclopentan-1-ol
CID 109397740
2-[(2R,4R)-2-(furan-2-yl)-4-methylpiperidin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 99847485
3-methyl-1-[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352531

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole (CID 97320008) is 3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole is Cc1ccccc1Cc1nc(CN2CC[C@H](C)C[C@@H]2c2ccco2)no1.
What is the InChIKey of 3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is DJRCRRYHZOIBJS-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-9-10-24(18(12-15)19-8-5-11-25-19)14-20-22-21(26-23-20)13-17-7-4-3-6-16(17)2/h3-8,11,15,18H,9-10,12-14H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of 3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole?
3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 351.45 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 97320008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).