5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine

C26H21FN4S — CID 90094584

About 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine (PubChem CID 90094584) has the molecular formula C26H21FN4S and a molecular weight of 440.55 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine
• PubChem CID: 90094584
• Molecular Formula: C26H21FN4S
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.15
• IUPAC Name: 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine
• SMILES: Cc1cc(-c2ncc(NCc3cccnc3C)cc2-c2ccc3ncsc3c2)ccc1F
• InChI: InChI=1S/C26H21FN4S/c1-16-10-19(5-7-23(16)27)26-22(18-6-8-24-25(11-18)32-15-31-24)12-21(14-30-26)29-13-20-4-3-9-28-17(20)2/h3-12,14-15,29H,13H2,1-2H3
• InChIKey: ANASILGQFJYMLR-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 50.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine?

The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine (CID 90094584) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine.

What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine?

The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine is Cc1cc(-c2ncc(NCc3cccnc3C)cc2-c2ccc3ncsc3c2)ccc1F.

What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine?

The InChIKey is ANASILGQFJYMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4S/c1-16-10-19(5-7-23(16)27)26-22(18-6-8-24-25(11-18)32-15-31-24)12-21(14-30-26)29-13-20-4-3-9-28-17(20)2/h3-12,14-15,29H,13H2,1-2H3.

What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine?

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine has a molecular weight of 440.55 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine is sourced from PubChem (CID 90094584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).