2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone

C23H26N3OS+ — CID 9337431

About 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 9337431) has the molecular formula C23H26N3OS+ and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 9337431
• Molecular Formula: C23H26N3OS+
• Molecular Weight: 392.55 g/mol
• Exact Mass: 392.18
• IUPAC Name: 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
• SMILES: C[C@H]1Cc2ccccc2N1C(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C23H25N3OS/c1-16-14-18-6-2-4-8-20(18)26(16)22(27)15-25-12-10-17(11-13-25)23-24-19-7-3-5-9-21(19)28-23/h2-9,16-17H,10-15H2,1H3/p+1/t16-/m0/s1
• InChIKey: FJKNXXRUGHGDOD-INIZCTEOSA-O
• XLogP: 3.04
• TPSA: 37.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.55
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 9337431) is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone is C[C@H]1Cc2ccccc2N1C(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1.

What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is FJKNXXRUGHGDOD-INIZCTEOSA-O. The full InChI is InChI=1S/C23H25N3OS/c1-16-14-18-6-2-4-8-20(18)26(16)22(27)15-25-12-10-17(11-13-25)23-24-19-7-3-5-9-21(19)28-23/h2-9,16-17H,10-15H2,1H3/p+1/t16-/m0/s1.

What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 392.55 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 9337431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).