2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile

C24H23N7O3S — CID 59471961

IUPAC2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4C#N)cnc3N)o2)cc1
InChIInChI=1S/C24H23N7O3S/c1-14(2)35(32,33)18-8-9-19(17(10-18)11-25)20-13-28-22(26)21(29-20)24-31-30-23(34-24)16-6-4-15(5-7-16)12-27-3/h4-10,13-14,27H,12H2,1-3H3,(H2,26,28)
InChIKeyGLJXGAHWWMNNEJ-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.22
Rot. Bonds7

About 2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile

2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile (PubChem CID 59471961) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile
PubChem CID59471961
Molecular FormulaC24H23N7O3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4C#N)cnc3N)o2)cc1
InChIInChI=1S/C24H23N7O3S/c1-14(2)35(32,33)18-8-9-19(17(10-18)11-25)20-13-28-22(26)21(29-20)24-31-30-23(34-24)16-6-4-15(5-7-16)12-27-3/h4-10,13-14,27H,12H2,1-3H3,(H2,26,28)
InChIKeyGLJXGAHWWMNNEJ-UHFFFAOYSA-N
XLogP3.22
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile?
The IUPAC name of 2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile (CID 59471961) is 2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile.
What is the SMILES notation for 2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile?
The canonical SMILES for 2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4C#N)cnc3N)o2)cc1.
What is the InChIKey of 2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile?
The InChIKey is GLJXGAHWWMNNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3S/c1-14(2)35(32,33)18-8-9-19(17(10-18)11-25)20-13-28-22(26)21(29-20)24-31-30-23(34-24)16-6-4-15(5-7-16)12-27-3/h4-10,13-14,27H,12H2,1-3H3,(H2,26,28).
What are the key properties of 2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile?
2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile has a molecular weight of 489.56 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile is sourced from PubChem (CID 59471961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).