[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone

C21H25N7O4S — CID 59471906

IUPAC[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(C(=O)N4CCCNCC4)o3)n2)cc1
InChIInChI=1S/C21H25N7O4S/c1-13(2)33(30,31)15-6-4-14(5-7-15)16-12-24-18(22)17(25-16)19-26-27-20(32-19)21(29)28-10-3-8-23-9-11-28/h4-7,12-13,23H,3,8-11H2,1-2H3,(H2,22,24)
InChIKeyUXPMAOGMQZAWPX-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.39
Rot. Bonds5

About [5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone

[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 59471906) has the molecular formula C21H25N7O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is [5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID59471906
Molecular FormulaC21H25N7O4S
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Name[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(C(=O)N4CCCNCC4)o3)n2)cc1
InChIInChI=1S/C21H25N7O4S/c1-13(2)33(30,31)15-6-4-14(5-7-15)16-12-24-18(22)17(25-16)19-26-27-20(32-19)21(29)28-10-3-8-23-9-11-28/h4-7,12-13,23H,3,8-11H2,1-2H3,(H2,22,24)
InChIKeyUXPMAOGMQZAWPX-UHFFFAOYSA-N
XLogP1.39
TPSA157.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone (CID 59471906) is [5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(C(=O)N4CCCNCC4)o3)n2)cc1.
What is the InChIKey of [5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is UXPMAOGMQZAWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4S/c1-13(2)33(30,31)15-6-4-14(5-7-15)16-12-24-18(22)17(25-16)19-26-27-20(32-19)21(29)28-10-3-8-23-9-11-28/h4-7,12-13,23H,3,8-11H2,1-2H3,(H2,22,24).
What are the key properties of [5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone?
[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 471.54 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 59471906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).