5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole

C13H21N3O3S — CID 62274428

IUPAC5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole
SMILESCc1cc(CS(=O)(=O)N2CCCC2C2CCCN2)no1
InChIInChI=1S/C13H21N3O3S/c1-10-8-11(15-19-10)9-20(17,18)16-7-3-5-13(16)12-4-2-6-14-12/h8,12-14H,2-7,9H2,1H3
InChIKeyDGFTUHWFHITQJO-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.03
Rot. Bonds4

About 5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole

5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole (PubChem CID 62274428) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole
PubChem CID62274428
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole
SMILESCc1cc(CS(=O)(=O)N2CCCC2C2CCCN2)no1
InChIInChI=1S/C13H21N3O3S/c1-10-8-11(15-19-10)9-20(17,18)16-7-3-5-13(16)12-4-2-6-14-12/h8,12-14H,2-7,9H2,1H3
InChIKeyDGFTUHWFHITQJO-UHFFFAOYSA-N
XLogP1.03
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole (CID 62274428) is 5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole is Cc1cc(CS(=O)(=O)N2CCCC2C2CCCN2)no1.
What is the InChIKey of 5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole?
The InChIKey is DGFTUHWFHITQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-10-8-11(15-19-10)9-20(17,18)16-7-3-5-13(16)12-4-2-6-14-12/h8,12-14H,2-7,9H2,1H3.
What are the key properties of 5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole?
5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole has a molecular weight of 299.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-oxazole is sourced from PubChem (CID 62274428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).