3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C23H20FN3OS — CID 16939097

About 3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 16939097) has the molecular formula C23H20FN3OS and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 16939097
• Molecular Formula: C23H20FN3OS
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.13
• IUPAC Name: 3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CC(C)c1cccc2sc(N(Cc3ccccn3)C(=O)c3cccc(F)c3)nc12
• InChI: InChI=1S/C23H20FN3OS/c1-15(2)19-10-6-11-20-21(19)26-23(29-20)27(14-18-9-3-4-12-25-18)22(28)16-7-5-8-17(24)13-16/h3-13,15H,14H2,1-2H3
• InChIKey: HTHXNXIHLGEJLH-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 16939097) is 3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CC(C)c1cccc2sc(N(Cc3ccccn3)C(=O)c3cccc(F)c3)nc12.

What is the InChIKey of 3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is HTHXNXIHLGEJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3OS/c1-15(2)19-10-6-11-20-21(19)26-23(29-20)27(14-18-9-3-4-12-25-18)22(28)16-7-5-8-17(24)13-16/h3-13,15H,14H2,1-2H3.

What are the key properties of 3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 405.50 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 16939097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).