3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

C20H20N6O3S2 — CID 59472292

IUPAC3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CN)s4)o3)n2)cc1
InChIInChI=1S/C20H20N6O3S2/c1-11(2)31(27,28)14-6-3-12(4-7-14)15-10-23-18(22)17(24-15)20-26-25-19(29-20)16-8-5-13(9-21)30-16/h3-8,10-11H,9,21H2,1-2H3,(H2,22,23)
InChIKeyJVHDMLIYBUXCLI-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.15
Rot. Bonds6

About 3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 59472292) has the molecular formula C20H20N6O3S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
PubChem CID59472292
Molecular FormulaC20H20N6O3S2
Molecular Weight456.55 g/mol
Exact Mass456.10
IUPAC Name3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CN)s4)o3)n2)cc1
InChIInChI=1S/C20H20N6O3S2/c1-11(2)31(27,28)14-6-3-12(4-7-14)15-10-23-18(22)17(24-15)20-26-25-19(29-20)16-8-5-13(9-21)30-16/h3-8,10-11H,9,21H2,1-2H3,(H2,22,23)
InChIKeyJVHDMLIYBUXCLI-UHFFFAOYSA-N
XLogP3.15
TPSA150.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 59472292) is 3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CN)s4)o3)n2)cc1.
What is the InChIKey of 3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The InChIKey is JVHDMLIYBUXCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S2/c1-11(2)31(27,28)14-6-3-12(4-7-14)15-10-23-18(22)17(24-15)20-26-25-19(29-20)16-8-5-13(9-21)30-16/h3-8,10-11H,9,21H2,1-2H3,(H2,22,23).
What are the key properties of 3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 456.55 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(aminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 59472292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).