3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide

C21H20N6O3S — CID 164607366

IUPAC3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC23CCC(C#N)(C2)C3)cc1-c1cnc(N)c(-c2ncco2)n1
InChIInChI=1S/C21H20N6O3S/c1-13-2-3-14(31(28,29)27-21-5-4-20(10-21,11-21)12-22)8-15(13)16-9-25-18(23)17(26-16)19-24-6-7-30-19/h2-3,6-9,27H,4-5,10-11H2,1H3,(H2,23,25)
InChIKeySPVXAFSZCPXLMY-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.80
Rot. Bonds5

About 3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide

3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide (PubChem CID 164607366) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
PubChem CID164607366
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC23CCC(C#N)(C2)C3)cc1-c1cnc(N)c(-c2ncco2)n1
InChIInChI=1S/C21H20N6O3S/c1-13-2-3-14(31(28,29)27-21-5-4-20(10-21,11-21)12-22)8-15(13)16-9-25-18(23)17(26-16)19-24-6-7-30-19/h2-3,6-9,27H,4-5,10-11H2,1H3,(H2,23,25)
InChIKeySPVXAFSZCPXLMY-UHFFFAOYSA-N
XLogP2.80
TPSA147.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide (CID 164607366) is 3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC23CCC(C#N)(C2)C3)cc1-c1cnc(N)c(-c2ncco2)n1.
What is the InChIKey of 3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
The InChIKey is SPVXAFSZCPXLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-13-2-3-14(31(28,29)27-21-5-4-20(10-21,11-21)12-22)8-15(13)16-9-25-18(23)17(26-16)19-24-6-7-30-19/h2-3,6-9,27H,4-5,10-11H2,1H3,(H2,23,25).
What are the key properties of 3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide has a molecular weight of 436.50 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 164607366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).