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

C21H22N6O3S2 — CID 59472190

IUPAC3-[5-[5-(methylaminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)o2)s1
InChIInChI=1S/C21H22N6O3S2/c1-12(2)32(28,29)15-7-4-13(5-8-15)16-11-24-19(22)18(25-16)21-27-26-20(30-21)17-9-6-14(31-17)10-23-3/h4-9,11-12,23H,10H2,1-3H3,(H2,22,24)
InChIKeyYJWWKFMLAKLFKB-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.41
Rot. Bonds7

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

3-[5-[5-(methylaminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 59472190) has the molecular formula C21H22N6O3S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 3-[5-[5-(methylaminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[5-[5-(methylaminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
PubChem CID59472190
Molecular FormulaC21H22N6O3S2
Molecular Weight470.58 g/mol
Exact Mass470.12
IUPAC Name3-[5-[5-(methylaminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)o2)s1
InChIInChI=1S/C21H22N6O3S2/c1-12(2)32(28,29)15-7-4-13(5-8-15)16-11-24-19(22)18(25-16)21-27-26-20(30-21)17-9-6-14(31-17)10-23-3/h4-9,11-12,23H,10H2,1-3H3,(H2,22,24)
InChIKeyYJWWKFMLAKLFKB-UHFFFAOYSA-N
XLogP3.41
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(methylaminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[5-[5-(methylaminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 59472190) is 3-[5-[5-(methylaminomethyl)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-(methylaminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[5-[5-(methylaminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)o2)s1.
What is the InChIKey of 3-[5-[5-(methylaminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The InChIKey is YJWWKFMLAKLFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S2/c1-12(2)32(28,29)15-7-4-13(5-8-15)16-11-24-19(22)18(25-16)21-27-26-20(30-21)17-9-6-14(31-17)10-23-3/h4-9,11-12,23H,10H2,1-3H3,(H2,22,24).
What are the key properties of 3-[5-[5-(methylaminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
3-[5-[5-(methylaminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 470.58 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(methylaminomethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 59472190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).