2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

C21H26N3OS2+ — CID 8653222

About 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 8653222) has the molecular formula C21H26N3OS2+ and a molecular weight of 400.59 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 8653222
• Molecular Formula: C21H26N3OS2+
• Molecular Weight: 400.59 g/mol
• Exact Mass: 400.15
• IUPAC Name: 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccsc1CN(C)C(=O)C[NH+]1CCC[C@H](c2nc3ccccc3s2)C1
• InChI: InChI=1S/C21H25N3OS2/c1-15-9-11-26-19(15)13-23(2)20(25)14-24-10-5-6-16(12-24)21-22-17-7-3-4-8-18(17)27-21/h3-4,7-9,11,16H,5-6,10,12-14H2,1-2H3/p+1/t16-/m0/s1
• InChIKey: ZDTGGFYZBMEECQ-INIZCTEOSA-O
• XLogP: 3.09
• TPSA: 37.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.59
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 8653222) is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(C)C(=O)C[NH+]1CCC[C@H](c2nc3ccccc3s2)C1.

What is the InChIKey of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is ZDTGGFYZBMEECQ-INIZCTEOSA-O. The full InChI is InChI=1S/C21H25N3OS2/c1-15-9-11-26-19(15)13-23(2)20(25)14-24-10-5-6-16(12-24)21-22-17-7-3-4-8-18(17)27-21/h3-4,7-9,11,16H,5-6,10,12-14H2,1-2H3/p+1/t16-/m0/s1.

What are the key properties of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 400.59 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 8653222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).