1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one

C18H23N3O4S — CID 11937630

IUPAC1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC[C@H]1c1nnc(S(=O)(=O)Cc2ccccc2)o1
InChIInChI=1S/C18H23N3O4S/c1-13(2)11-16(22)21-10-6-9-15(21)17-19-20-18(25-17)26(23,24)12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3/t15-/m0/s1
InChIKeyVJPVSPBQKYYZLU-HNNXBMFYSA-N
MW377.47 g/mol
LogP2.75
Rot. Bonds6

About 1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one

1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 11937630) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID11937630
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC[C@H]1c1nnc(S(=O)(=O)Cc2ccccc2)o1
InChIInChI=1S/C18H23N3O4S/c1-13(2)11-16(22)21-10-6-9-15(21)17-19-20-18(25-17)26(23,24)12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3/t15-/m0/s1
InChIKeyVJPVSPBQKYYZLU-HNNXBMFYSA-N
XLogP2.75
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 9188175
3-methyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
CID 110871522
1-[(2S)-2-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 11937644
cyclohexyl-[(2S)-2-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
CID 9189999
1-[(2R)-2-[5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 125017606
1-[2-[5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 110083144
2-methyl-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 11937581
2-(4-methoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 11937595
2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 11937596
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
3-methyl-1-[(2S)-2-[5-[(3S)-piperidin-3-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 124952637
6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 125022134

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one (CID 11937630) is 1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC[C@H]1c1nnc(S(=O)(=O)Cc2ccccc2)o1.
What is the InChIKey of 1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is VJPVSPBQKYYZLU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-13(2)11-16(22)21-10-6-9-15(21)17-19-20-18(25-17)26(23,24)12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 377.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 11937630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).