4-[3-(oxan-3-yl)pyrazin-2-yl]oxyaniline;N-[4-[3-(oxan-3-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine

C37H37N7O4S — CID 159800056

About 4-[3-(oxan-3-yl)pyrazin-2-yl]oxyaniline;N-[4-[3-(oxan-3-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine

4-[3-(oxan-3-yl)pyrazin-2-yl]oxyaniline;N-[4-[3-(oxan-3-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine (PubChem CID 159800056) has the molecular formula C37H37N7O4S and a molecular weight of 675.82 g/mol. Its IUPAC name is 4-[3-(oxan-3-yl)pyrazin-2-yl]oxyaniline;N-[4-[3-(oxan-3-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[3-(oxan-3-yl)pyrazin-2-yl]oxyaniline;N-[4-[3-(oxan-3-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 159800056
• Molecular Formula: C37H37N7O4S
• Molecular Weight: 675.82 g/mol
• Exact Mass: 675.26
• IUPAC Name: 4-[3-(oxan-3-yl)pyrazin-2-yl]oxyaniline;N-[4-[3-(oxan-3-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
• SMILES: Nc1ccc(Oc2nccnc2C2CCCOC2)cc1.c1ccc2sc(Nc3ccc(Oc4nccnc4C4CCCOC4)cc3)nc2c1
• InChI: InChI=1S/C22H20N4O2S.C15H17N3O2/c1-2-6-19-18(5-1)26-22(29-19)25-16-7-9-17(10-8-16)28-21-20(23-11-12-24-21)15-4-3-13-27-14-15;16-12-3-5-13(6-4-12)20-15-14(17-7-8-18-15)11-2-1-9-19-10-11/h1-2,5-12,15H,3-4,13-14H2,(H,25,26);3-8,11H,1-2,9-10,16H2
• InChIKey: NJRBMFUSZRUEDD-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 139.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.82
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxan-3-yl)pyrazin-2-yl]oxyaniline;N-[4-[3-(oxan-3-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[3-(oxan-3-yl)pyrazin-2-yl]oxyaniline;N-[4-[3-(oxan-3-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine (CID 159800056) is 4-[3-(oxan-3-yl)pyrazin-2-yl]oxyaniline;N-[4-[3-(oxan-3-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[3-(oxan-3-yl)pyrazin-2-yl]oxyaniline;N-[4-[3-(oxan-3-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[3-(oxan-3-yl)pyrazin-2-yl]oxyaniline;N-[4-[3-(oxan-3-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine is Nc1ccc(Oc2nccnc2C2CCCOC2)cc1.c1ccc2sc(Nc3ccc(Oc4nccnc4C4CCCOC4)cc3)nc2c1.

What is the InChIKey of 4-[3-(oxan-3-yl)pyrazin-2-yl]oxyaniline;N-[4-[3-(oxan-3-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?

The InChIKey is NJRBMFUSZRUEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S.C15H17N3O2/c1-2-6-19-18(5-1)26-22(29-19)25-16-7-9-17(10-8-16)28-21-20(23-11-12-24-21)15-4-3-13-27-14-15;16-12-3-5-13(6-4-12)20-15-14(17-7-8-18-15)11-2-1-9-19-10-11/h1-2,5-12,15H,3-4,13-14H2,(H,25,26);3-8,11H,1-2,9-10,16H2.

What are the key properties of 4-[3-(oxan-3-yl)pyrazin-2-yl]oxyaniline;N-[4-[3-(oxan-3-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?

4-[3-(oxan-3-yl)pyrazin-2-yl]oxyaniline;N-[4-[3-(oxan-3-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine has a molecular weight of 675.82 g/mol, XLogP of 8.26, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(oxan-3-yl)pyrazin-2-yl]oxyaniline;N-[4-[3-(oxan-3-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 159800056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).