3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole

C13H16N2O3S2 — CID 94638176

IUPAC3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC[C@H]1c1ccsc1
InChIInChI=1S/C13H16N2O3S2/c1-9-13(10(2)18-14-9)20(16,17)15-6-3-4-12(15)11-5-7-19-8-11/h5,7-8,12H,3-4,6H2,1-2H3/t12-/m0/s1
InChIKeyFGLHSAOKVXVLRJ-LBPRGKRZSA-N
MW312.42 g/mol
LogP2.88
Rot. Bonds3

About 3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole

3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole (PubChem CID 94638176) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole
PubChem CID94638176
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC[C@H]1c1ccsc1
InChIInChI=1S/C13H16N2O3S2/c1-9-13(10(2)18-14-9)20(16,17)15-6-3-4-12(15)11-5-7-19-8-11/h5,7-8,12H,3-4,6H2,1-2H3/t12-/m0/s1
InChIKeyFGLHSAOKVXVLRJ-LBPRGKRZSA-N
XLogP2.88
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole (CID 94638176) is 3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1c1ccsc1.
What is the InChIKey of 3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The InChIKey is FGLHSAOKVXVLRJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-9-13(10(2)18-14-9)20(16,17)15-6-3-4-12(15)11-5-7-19-8-11/h5,7-8,12H,3-4,6H2,1-2H3/t12-/m0/s1.
What are the key properties of 3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole?
3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole has a molecular weight of 312.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole is sourced from PubChem (CID 94638176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).