4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole

C21H23N3O3S — CID 124997797

IUPAC4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc([C@@H]2CCCN2S(=O)(=O)Cc2ccccc2)nc1
InChIInChI=1S/C21H23N3O3S/c1-15-21(16(2)27-23-15)18-10-11-19(22-13-18)20-9-6-12-24(20)28(25,26)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,20H,6,9,12,14H2,1-2H3/t20-/m0/s1
InChIKeyRDBOFHXIXUEKGZ-FQEVSTJZSA-N
MW397.50 g/mol
LogP4.02
Rot. Bonds5

About 4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole

4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 124997797) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole
PubChem CID124997797
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc([C@@H]2CCCN2S(=O)(=O)Cc2ccccc2)nc1
InChIInChI=1S/C21H23N3O3S/c1-15-21(16(2)27-23-15)18-10-11-19(22-13-18)20-9-6-12-24(20)28(25,26)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,20H,6,9,12,14H2,1-2H3/t20-/m0/s1
InChIKeyRDBOFHXIXUEKGZ-FQEVSTJZSA-N
XLogP4.02
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[(2R)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole
CID 124997798
3,5-dimethyl-4-[6-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]-3-pyridinyl]-1,2-oxazole
CID 125020312
2-(1-benzylsulfonylpyrrolidin-2-yl)pyrazine
CID 110096230
[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 110129252
[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 110135423
[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 124998744
5-(1-benzylsulfonylpyrrolidin-2-yl)-4-methyl-1H-pyrazole
CID 110257003
6-(1-benzylsulfonylpyrrolidin-2-yl)-N-methylpyrazin-2-amine
CID 127246933
[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 110129280
2-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine
CID 110871726
[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]-(1,4-dimethylpiperidin-4-yl)methanone
CID 124986505
3-(1-benzylsulfonylpyrrolidin-2-yl)pyridine
CID 42922078

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole (CID 124997797) is 4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1ccc([C@@H]2CCCN2S(=O)(=O)Cc2ccccc2)nc1.
What is the InChIKey of 4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is RDBOFHXIXUEKGZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15-21(16(2)27-23-15)18-10-11-19(22-13-18)20-9-6-12-24(20)28(25,26)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,20H,6,9,12,14H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole?
4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 397.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 124997797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).