3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide

C18H22F3N3O3S — CID 112827377

About 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide (PubChem CID 112827377) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide
• PubChem CID: 112827377
• Molecular Formula: C18H22F3N3O3S
• Molecular Weight: 417.45 g/mol
• Exact Mass: 417.13
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide
• SMILES: CC(CN1CCOCC1)NC(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O3S/c1-12(11-24-6-8-27-9-7-24)22-15(25)10-17(26,18(19,20)21)16-23-13-4-2-3-5-14(13)28-16/h2-5,12,26H,6-11H2,1H3,(H,22,25)
• InChIKey: BHJHXXNOTWVTGP-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.45
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide (CID 112827377) is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide is CC(CN1CCOCC1)NC(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide?

The InChIKey is BHJHXXNOTWVTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3S/c1-12(11-24-6-8-27-9-7-24)22-15(25)10-17(26,18(19,20)21)16-23-13-4-2-3-5-14(13)28-16/h2-5,12,26H,6-11H2,1H3,(H,22,25).

What are the key properties of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide?

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide has a molecular weight of 417.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide is sourced from PubChem (CID 112827377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).