3-(5-acetyl-1,3-thiazol-2-yl)benzoic acid;3-(5-acetyl-1,3-thiazol-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine

C50H46F2N6O7S2 — CID 159880738

About 3-(5-acetyl-1,3-thiazol-2-yl)benzoic acid;3-(5-acetyl-1,3-thiazol-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine

3-(5-acetyl-1,3-thiazol-2-yl)benzoic acid;3-(5-acetyl-1,3-thiazol-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine (PubChem CID 159880738) has the molecular formula C50H46F2N6O7S2 and a molecular weight of 945.08 g/mol. Its IUPAC name is 3-(5-acetyl-1,3-thiazol-2-yl)benzoic acid;3-(5-acetyl-1,3-thiazol-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine.

Molecular Properties

• Compound Name: 3-(5-acetyl-1,3-thiazol-2-yl)benzoic acid;3-(5-acetyl-1,3-thiazol-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine
• PubChem CID: 159880738
• Molecular Formula: C50H46F2N6O7S2
• Molecular Weight: 945.08 g/mol
• Exact Mass: 944.28
• IUPAC Name: 3-(5-acetyl-1,3-thiazol-2-yl)benzoic acid;3-(5-acetyl-1,3-thiazol-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine
• SMILES: CC(=O)c1cnc(-c2cccc(C(=O)NCC(C)(C)c3coc(-c4ccc(F)cc4)n3)c2)s1.CC(=O)c1cnc(-c2cccc(C(=O)O)c2)s1.CC(C)(CN)c1coc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C25H22FN3O3S.C13H15FN2O.C12H9NO3S/c1-15(30)20-12-27-24(33-20)18-6-4-5-17(11-18)22(31)28-14-25(2,3)21-13-32-23(29-21)16-7-9-19(26)10-8-16;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-7(14)10-6-13-11(17-10)8-3-2-4-9(5-8)12(15)16/h4-13H,14H2,1-3H3,(H,28,31);3-7H,8,15H2,1-2H3;2-6H,1H3,(H,15,16)
• InChIKey: NTMKBBWKZMYACN-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 204.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.08
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-1,3-thiazol-2-yl)benzoic acid;3-(5-acetyl-1,3-thiazol-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine?

The IUPAC name of 3-(5-acetyl-1,3-thiazol-2-yl)benzoic acid;3-(5-acetyl-1,3-thiazol-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine (CID 159880738) is 3-(5-acetyl-1,3-thiazol-2-yl)benzoic acid;3-(5-acetyl-1,3-thiazol-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine.

What is the SMILES notation for 3-(5-acetyl-1,3-thiazol-2-yl)benzoic acid;3-(5-acetyl-1,3-thiazol-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine?

The canonical SMILES for 3-(5-acetyl-1,3-thiazol-2-yl)benzoic acid;3-(5-acetyl-1,3-thiazol-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine is CC(=O)c1cnc(-c2cccc(C(=O)NCC(C)(C)c3coc(-c4ccc(F)cc4)n3)c2)s1.CC(=O)c1cnc(-c2cccc(C(=O)O)c2)s1.CC(C)(CN)c1coc(-c2ccc(F)cc2)n1.

What is the InChIKey of 3-(5-acetyl-1,3-thiazol-2-yl)benzoic acid;3-(5-acetyl-1,3-thiazol-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine?

The InChIKey is NTMKBBWKZMYACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S.C13H15FN2O.C12H9NO3S/c1-15(30)20-12-27-24(33-20)18-6-4-5-17(11-18)22(31)28-14-25(2,3)21-13-32-23(29-21)16-7-9-19(26)10-8-16;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-7(14)10-6-13-11(17-10)8-3-2-4-9(5-8)12(15)16/h4-13H,14H2,1-3H3,(H,28,31);3-7H,8,15H2,1-2H3;2-6H,1H3,(H,15,16).

What are the key properties of 3-(5-acetyl-1,3-thiazol-2-yl)benzoic acid;3-(5-acetyl-1,3-thiazol-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine?

3-(5-acetyl-1,3-thiazol-2-yl)benzoic acid;3-(5-acetyl-1,3-thiazol-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine has a molecular weight of 945.08 g/mol, XLogP of 10.94, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-acetyl-1,3-thiazol-2-yl)benzoic acid;3-(5-acetyl-1,3-thiazol-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 159880738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).