5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole

C21H29N3O3S — CID 166545147

IUPAC5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CC(CC2CCC2)CC1c1nc(CCCc2ccccc2)no1
InChIInChI=1S/C21H29N3O3S/c1-28(25,26)24-15-18(13-17-10-5-11-17)14-19(24)21-22-20(23-27-21)12-6-9-16-7-3-2-4-8-16/h2-4,7-8,17-19H,5-6,9-15H2,1H3
InChIKeyAXDHWAMNGQYNOM-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.76
Rot. Bonds8

About 5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole

5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole (PubChem CID 166545147) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole
PubChem CID166545147
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CC(CC2CCC2)CC1c1nc(CCCc2ccccc2)no1
InChIInChI=1S/C21H29N3O3S/c1-28(25,26)24-15-18(13-17-10-5-11-17)14-19(24)21-22-20(23-27-21)12-6-9-16-7-3-2-4-8-16/h2-4,7-8,17-19H,5-6,9-15H2,1H3
InChIKeyAXDHWAMNGQYNOM-UHFFFAOYSA-N
XLogP3.76
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 166545158
5-[4-(cyclobutylmethyl)pyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole
CID 166545258
5-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole
CID 167278040
1-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 166545183
1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 128994638
4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid
CID 174230033
[2-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 177345027
[6-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 177345130
5-(3-methyloxolan-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole
CID 128995217
2-methylpropyl (2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 166545124
[4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 177345064
[2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 177345071

Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole (CID 166545147) is 5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole is CS(=O)(=O)N1CC(CC2CCC2)CC1c1nc(CCCc2ccccc2)no1.
What is the InChIKey of 5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole?
The InChIKey is AXDHWAMNGQYNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-28(25,26)24-15-18(13-17-10-5-11-17)14-19(24)21-22-20(23-27-21)12-6-9-16-7-3-2-4-8-16/h2-4,7-8,17-19H,5-6,9-15H2,1H3.
What are the key properties of 5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole?
5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole has a molecular weight of 403.55 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 166545147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).