5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine

C23H17FN4S2 — CID 90094677

About 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine (PubChem CID 90094677) has the molecular formula C23H17FN4S2 and a molecular weight of 432.55 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine
• PubChem CID: 90094677
• Molecular Formula: C23H17FN4S2
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.09
• IUPAC Name: 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine
• SMILES: Cc1cc(-c2ncc(NCc3nccs3)cc2-c2ccc3ncsc3c2)ccc1F
• InChI: InChI=1S/C23H17FN4S2/c1-14-8-16(2-4-19(14)24)23-18(15-3-5-20-21(9-15)30-13-28-20)10-17(11-27-23)26-12-22-25-6-7-29-22/h2-11,13,26H,12H2,1H3
• InChIKey: LNJIIAVYIPWHBD-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 50.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine (CID 90094677) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine.

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

The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine is Cc1cc(-c2ncc(NCc3nccs3)cc2-c2ccc3ncsc3c2)ccc1F.

What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine?

The InChIKey is LNJIIAVYIPWHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4S2/c1-14-8-16(2-4-19(14)24)23-18(15-3-5-20-21(9-15)30-13-28-20)10-17(11-27-23)26-12-22-25-6-7-29-22/h2-11,13,26H,12H2,1H3.

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

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine has a molecular weight of 432.55 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine is sourced from PubChem (CID 90094677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).