3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole

C13H17N3O3S — CID 94159158

IUPAC3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1c1ccc[nH]1
InChIInChI=1S/C13H17N3O3S/c1-9-13(10(2)19-15-9)20(17,18)16-8-4-6-12(16)11-5-3-7-14-11/h3,5,7,12,14H,4,6,8H2,1-2H3/t12-/m1/s1
InChIKeyTXCSTHKZTVZQCQ-GFCCVEGCSA-N
MW295.36 g/mol
LogP2.15
Rot. Bonds3

About 3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole

3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole (PubChem CID 94159158) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
PubChem CID94159158
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1c1ccc[nH]1
InChIInChI=1S/C13H17N3O3S/c1-9-13(10(2)19-15-9)20(17,18)16-8-4-6-12(16)11-5-3-7-14-11/h3,5,7,12,14H,4,6,8H2,1-2H3/t12-/m1/s1
InChIKeyTXCSTHKZTVZQCQ-GFCCVEGCSA-N
XLogP2.15
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole (CID 94159158) is 3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1c1ccc[nH]1.
What is the InChIKey of 3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The InChIKey is TXCSTHKZTVZQCQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9-13(10(2)19-15-9)20(17,18)16-8-4-6-12(16)11-5-3-7-14-11/h3,5,7,12,14H,4,6,8H2,1-2H3/t12-/m1/s1.
What are the key properties of 3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole has a molecular weight of 295.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole is sourced from PubChem (CID 94159158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).