2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide

C21H23FN3OS+ — CID 9135435

About 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide (PubChem CID 9135435) has the molecular formula C21H23FN3OS+ and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
• PubChem CID: 9135435
• Molecular Formula: C21H23FN3OS+
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.15
• IUPAC Name: 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)C[NH+]2CCCC[C@@H]2c2nc3ccccc3s2)c(F)c1
• InChI: InChI=1S/C21H22FN3OS/c1-14-9-10-16(15(22)12-14)23-20(26)13-25-11-5-4-7-18(25)21-24-17-6-2-3-8-19(17)27-21/h2-3,6,8-10,12,18H,4-5,7,11,13H2,1H3,(H,23,26)/p+1/t18-/m1/s1
• InChIKey: OEMMYBJZCCNSTP-GOSISDBHSA-O
• XLogP: 3.49
• TPSA: 46.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.50
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide?

The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide (CID 9135435) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide?

The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[NH+]2CCCC[C@@H]2c2nc3ccccc3s2)c(F)c1.

What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide?

The InChIKey is OEMMYBJZCCNSTP-GOSISDBHSA-O. The full InChI is InChI=1S/C21H22FN3OS/c1-14-9-10-16(15(22)12-14)23-20(26)13-25-11-5-4-7-18(25)21-24-17-6-2-3-8-19(17)27-21/h2-3,6,8-10,12,18H,4-5,7,11,13H2,1H3,(H,23,26)/p+1/t18-/m1/s1.

What are the key properties of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide?

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide has a molecular weight of 384.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 9135435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).