3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

C24H26N6O3S — CID 59471862

IUPAC3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCNC(C)c1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)o2)cc1
InChIInChI=1S/C24H26N6O3S/c1-14(2)34(31,32)19-11-9-17(10-12-19)20-13-27-22(25)21(28-20)24-30-29-23(33-24)18-7-5-16(6-8-18)15(3)26-4/h5-15,26H,1-4H3,(H2,25,27)
InChIKeyDCSMOJNNPHYIDV-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.91
Rot. Bonds7

About 3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 59471862) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
PubChem CID59471862
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCNC(C)c1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)o2)cc1
InChIInChI=1S/C24H26N6O3S/c1-14(2)34(31,32)19-11-9-17(10-12-19)20-13-27-22(25)21(28-20)24-30-29-23(33-24)18-7-5-16(6-8-18)15(3)26-4/h5-15,26H,1-4H3,(H2,25,27)
InChIKeyDCSMOJNNPHYIDV-UHFFFAOYSA-N
XLogP3.91
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 59471862) is 3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is CNC(C)c1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)o2)cc1.
What is the InChIKey of 3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The InChIKey is DCSMOJNNPHYIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-14(2)34(31,32)19-11-9-17(10-12-19)20-13-27-22(25)21(28-20)24-30-29-23(33-24)18-7-5-16(6-8-18)15(3)26-4/h5-15,26H,1-4H3,(H2,25,27).
What are the key properties of 3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 478.58 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[1-(methylamino)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 59471862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).