(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one

C23H28N4OS+2 — CID 9267256

About (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 9267256) has the molecular formula C23H28N4OS+2 and a molecular weight of 408.57 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
• PubChem CID: 9267256
• Molecular Formula: C23H28N4OS+2
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.20
• IUPAC Name: (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
• SMILES: C[C@@H](C(=O)N1CCc2ccccc21)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
• InChI: InChI=1S/C23H26N4OS/c1-17(23(28)27-11-10-18-6-2-4-8-20(18)27)26-14-12-25(13-15-26)16-22-24-19-7-3-5-9-21(19)29-22/h2-9,17H,10-16H2,1H3/p+2/t17-/m0/s1
• InChIKey: QNOZGAXRXVWTHF-KRWDZBQOSA-P
• XLogP: 0.56
• TPSA: 42.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one?

The IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one (CID 9267256) is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one.

What is the SMILES notation for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one?

The canonical SMILES for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one is C[C@@H](C(=O)N1CCc2ccccc21)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1.

What is the InChIKey of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one?

The InChIKey is QNOZGAXRXVWTHF-KRWDZBQOSA-P. The full InChI is InChI=1S/C23H26N4OS/c1-17(23(28)27-11-10-18-6-2-4-8-20(18)27)26-14-12-25(13-15-26)16-22-24-19-7-3-5-9-21(19)29-22/h2-9,17H,10-16H2,1H3/p+2/t17-/m0/s1.

What are the key properties of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one?

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 408.57 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 9267256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).