(3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C22H25N3O4S — CID 166545158

IUPAC(3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO=S(=O)(Cc1ccccc1)N1C[C@H](O)C[C@H]1c1nc(CCCc2ccccc2)no1
InChIInChI=1S/C22H25N3O4S/c26-19-14-20(25(15-19)30(27,28)16-18-10-5-2-6-11-18)22-23-21(24-29-22)13-7-12-17-8-3-1-4-9-17/h1-6,8-11,19-20,26H,7,12-16H2/t19-,20+/m1/s1
InChIKeyWOSNINODNJTJHQ-UXHICEINSA-N
MW427.53 g/mol
LogP2.88
Rot. Bonds8

About (3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

(3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 166545158) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is (3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID166545158
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name(3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO=S(=O)(Cc1ccccc1)N1C[C@H](O)C[C@H]1c1nc(CCCc2ccccc2)no1
InChIInChI=1S/C22H25N3O4S/c26-19-14-20(25(15-19)30(27,28)16-18-10-5-2-6-11-18)22-23-21(24-29-22)13-7-12-17-8-3-1-4-9-17/h1-6,8-11,19-20,26H,7,12-16H2/t19-,20+/m1/s1
InChIKeyWOSNINODNJTJHQ-UXHICEINSA-N
XLogP2.88
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 128994638
5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole
CID 166545147
5-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole
CID 167278040
4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide
CID 177345116
[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
N-benzyl-6-[(2R,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methylnaphthalene-2-carboxamide
CID 177345113
1-[4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-hydroxypyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 74506963
1-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 166545183
[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
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
5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-phenylpropyl)pyrrolidin-3-ol
CID 74506781
1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506570

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 166545158) is (3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is O=S(=O)(Cc1ccccc1)N1C[C@H](O)C[C@H]1c1nc(CCCc2ccccc2)no1.
What is the InChIKey of (3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is WOSNINODNJTJHQ-UXHICEINSA-N. The full InChI is InChI=1S/C22H25N3O4S/c26-19-14-20(25(15-19)30(27,28)16-18-10-5-2-6-11-18)22-23-21(24-29-22)13-7-12-17-8-3-1-4-9-17/h1-6,8-11,19-20,26H,7,12-16H2/t19-,20+/m1/s1.
What are the key properties of (3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 427.53 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 166545158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).