N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide

C23H26FN3O4S — CID 110162579

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide (PubChem CID 110162579) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide
• PubChem CID: 110162579
• Molecular Formula: C23H26FN3O4S
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.16
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide
• SMILES: CCOc1ccc2nc(NC(=O)CN3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)sc2c1
• InChI: InChI=1S/C23H26FN3O4S/c1-3-30-16-7-8-18-19(12-16)32-22(25-18)26-21(28)14-27-10-9-23(2,29)20(13-27)31-17-6-4-5-15(24)11-17/h4-8,11-12,20,29H,3,9-10,13-14H2,1-2H3,(H,25,26,28)/t20-,23-/m0/s1
• InChIKey: GCDDIJOPLYGGNU-REWPJTCUSA-N
• XLogP: 3.68
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide (CID 110162579) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide is CCOc1ccc2nc(NC(=O)CN3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)sc2c1.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide?

The InChIKey is GCDDIJOPLYGGNU-REWPJTCUSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-3-30-16-7-8-18-19(12-16)32-22(25-18)26-21(28)14-27-10-9-23(2,29)20(13-27)31-17-6-4-5-15(24)11-17/h4-8,11-12,20,29H,3,9-10,13-14H2,1-2H3,(H,25,26,28)/t20-,23-/m0/s1.

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide has a molecular weight of 459.54 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide is sourced from PubChem (CID 110162579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).