N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine

C22H19FN4OS — CID 54759359

About N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine

N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine (PubChem CID 54759359) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine
• PubChem CID: 54759359
• Molecular Formula: C22H19FN4OS
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.13
• IUPAC Name: N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine
• SMILES: Cc1ccc(-c2nccnc2OC2CC(Nc3nc4ccccc4s3)C2)cc1F
• InChI: InChI=1S/C22H19FN4OS/c1-13-6-7-14(10-17(13)23)20-21(25-9-8-24-20)28-16-11-15(12-16)26-22-27-18-4-2-3-5-19(18)29-22/h2-10,15-16H,11-12H2,1H3,(H,26,27)
• InChIKey: RQZHGPXKVUMNFF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine (CID 54759359) is N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine is Cc1ccc(-c2nccnc2OC2CC(Nc3nc4ccccc4s3)C2)cc1F.

What is the InChIKey of N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine?

The InChIKey is RQZHGPXKVUMNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c1-13-6-7-14(10-17(13)23)20-21(25-9-8-24-20)28-16-11-15(12-16)26-22-27-18-4-2-3-5-19(18)29-22/h2-10,15-16H,11-12H2,1H3,(H,26,27).

What are the key properties of N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine?

N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine has a molecular weight of 406.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 54759359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).