1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one

C25H24FN5OS — CID 167370341

About 1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one

1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 167370341) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 167370341
• Molecular Formula: C25H24FN5OS
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.17
• IUPAC Name: 1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCCC(c2nc(Nc3cccc(F)c3)cc(-c3ccc4scnc4c3)n2)C1
• InChI: InChI=1S/C25H24FN5OS/c1-2-24(32)31-10-4-5-17(14-31)25-29-20(16-8-9-22-21(11-16)27-15-33-22)13-23(30-25)28-19-7-3-6-18(26)12-19/h3,6-9,11-13,15,17H,2,4-5,10,14H2,1H3,(H,28,29,30)
• InChIKey: KWJJBHQEFZYWAY-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one (CID 167370341) is 1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCCC(c2nc(Nc3cccc(F)c3)cc(-c3ccc4scnc4c3)n2)C1.

What is the InChIKey of 1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one?

The InChIKey is KWJJBHQEFZYWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-2-24(32)31-10-4-5-17(14-31)25-29-20(16-8-9-22-21(11-16)27-15-33-22)13-23(30-25)28-19-7-3-6-18(26)12-19/h3,6-9,11-13,15,17H,2,4-5,10,14H2,1H3,(H,28,29,30).

What are the key properties of 1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one?

1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 461.57 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 167370341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).