5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

C13H22N4O3S — CID 124741643

IUPAC5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1nc([C@@H]2CCCN2S(=O)(=O)CCN2CCCC2)no1
InChIInChI=1S/C13H22N4O3S/c1-11-14-13(15-20-11)12-5-4-8-17(12)21(18,19)10-9-16-6-2-3-7-16/h12H,2-10H2,1H3/t12-/m0/s1
InChIKeyWSKZFNKVHLPACM-LBPRGKRZSA-N
MW314.41 g/mol
LogP0.94
Rot. Bonds5

About 5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 124741643) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID124741643
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1nc([C@@H]2CCCN2S(=O)(=O)CCN2CCCC2)no1
InChIInChI=1S/C13H22N4O3S/c1-11-14-13(15-20-11)12-5-4-8-17(12)21(18,19)10-9-16-6-2-3-7-16/h12H,2-10H2,1H3/t12-/m0/s1
InChIKeyWSKZFNKVHLPACM-LBPRGKRZSA-N
XLogP0.94
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 124741643) is 5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole is Cc1nc([C@@H]2CCCN2S(=O)(=O)CCN2CCCC2)no1.
What is the InChIKey of 5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is WSKZFNKVHLPACM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-11-14-13(15-20-11)12-5-4-8-17(12)21(18,19)10-9-16-6-2-3-7-16/h12H,2-10H2,1H3/t12-/m0/s1.
What are the key properties of 5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 314.41 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2S)-1-(2-pyrrolidin-1-ylethylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 124741643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).