(3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone

C19H21N7O4S — CID 59471650

IUPAC(3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(C(=O)N4CC(N)C4)o3)n2)cc1
InChIInChI=1S/C19H21N7O4S/c1-10(2)31(28,29)13-5-3-11(4-6-13)14-7-22-16(21)15(23-14)17-24-25-18(30-17)19(27)26-8-12(20)9-26/h3-7,10,12H,8-9,20H2,1-2H3,(H2,21,22)
InChIKeyOEHIGHXMCFXMAH-UHFFFAOYSA-N
MW443.49 g/mol
LogP0.74
Rot. Bonds5

About (3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone

(3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone (PubChem CID 59471650) has the molecular formula C19H21N7O4S and a molecular weight of 443.49 g/mol. Its IUPAC name is (3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone.

Molecular Properties

Compound Name(3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone
PubChem CID59471650
Molecular FormulaC19H21N7O4S
Molecular Weight443.49 g/mol
Exact Mass443.14
IUPAC Name(3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(C(=O)N4CC(N)C4)o3)n2)cc1
InChIInChI=1S/C19H21N7O4S/c1-10(2)31(28,29)13-5-3-11(4-6-13)14-7-22-16(21)15(23-14)17-24-25-18(30-17)19(27)26-8-12(20)9-26/h3-7,10,12H,8-9,20H2,1-2H3,(H2,21,22)
InChIKeyOEHIGHXMCFXMAH-UHFFFAOYSA-N
XLogP0.74
TPSA171.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone?
The IUPAC name of (3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone (CID 59471650) is (3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone.
What is the SMILES notation for (3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone?
The canonical SMILES for (3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(C(=O)N4CC(N)C4)o3)n2)cc1.
What is the InChIKey of (3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone?
The InChIKey is OEHIGHXMCFXMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O4S/c1-10(2)31(28,29)13-5-3-11(4-6-13)14-7-22-16(21)15(23-14)17-24-25-18(30-17)19(27)26-8-12(20)9-26/h3-7,10,12H,8-9,20H2,1-2H3,(H2,21,22).
What are the key properties of (3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone?
(3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone has a molecular weight of 443.49 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminoazetidin-1-yl)-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanone is sourced from PubChem (CID 59471650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).