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

C23H24N6O2S — CID 59471939

IUPAC3-[5-[3-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine
SMILESCNCc1cccc(-c2nnc(-c3nc(-c4ccc(S(=O)C(C)C)cc4)cnc3N)o2)c1
InChIInChI=1S/C23H24N6O2S/c1-14(2)32(30)18-9-7-16(8-10-18)19-13-26-21(24)20(27-19)23-29-28-22(31-23)17-6-4-5-15(11-17)12-25-3/h4-11,13-14,25H,12H2,1-3H3,(H2,24,26)
InChIKeyDTXDQSRXLRNPPD-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.68
Rot. Bonds7

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

3-[5-[3-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine (PubChem CID 59471939) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[5-[3-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[5-[3-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine
PubChem CID59471939
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name3-[5-[3-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine
SMILESCNCc1cccc(-c2nnc(-c3nc(-c4ccc(S(=O)C(C)C)cc4)cnc3N)o2)c1
InChIInChI=1S/C23H24N6O2S/c1-14(2)32(30)18-9-7-16(8-10-18)19-13-26-21(24)20(27-19)23-29-28-22(31-23)17-6-4-5-15(11-17)12-25-3/h4-11,13-14,25H,12H2,1-3H3,(H2,24,26)
InChIKeyDTXDQSRXLRNPPD-UHFFFAOYSA-N
XLogP3.68
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[5-[3-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine (CID 59471939) is 3-[5-[3-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[5-[3-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[5-[3-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine is CNCc1cccc(-c2nnc(-c3nc(-c4ccc(S(=O)C(C)C)cc4)cnc3N)o2)c1.
What is the InChIKey of 3-[5-[3-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine?
The InChIKey is DTXDQSRXLRNPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-14(2)32(30)18-9-7-16(8-10-18)19-13-26-21(24)20(27-19)23-29-28-22(31-23)17-6-4-5-15(11-17)12-25-3/h4-11,13-14,25H,12H2,1-3H3,(H2,24,26).
What are the key properties of 3-[5-[3-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine?
3-[5-[3-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine has a molecular weight of 448.55 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine is sourced from PubChem (CID 59471939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).