(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

C24H30N4OS+2 — CID 9318483

About (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide (PubChem CID 9318483) has the molecular formula C24H30N4OS+2 and a molecular weight of 422.60 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• PubChem CID: 9318483
• Molecular Formula: C24H30N4OS+2
• Molecular Weight: 422.60 g/mol
• Exact Mass: 422.21
• IUPAC Name: (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• SMILES: C[C@@H](C(=O)Nc1ccc2c(c1)CCC2)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
• InChI: InChI=1S/C24H28N4OS/c1-17(24(29)25-20-10-9-18-5-4-6-19(18)15-20)28-13-11-27(12-14-28)16-23-26-21-7-2-3-8-22(21)30-23/h2-3,7-10,15,17H,4-6,11-14,16H2,1H3,(H,25,29)/p+2/t17-/m0/s1
• InChIKey: QVLLMKPSRGFHBL-KRWDZBQOSA-P
• XLogP: 1.10
• TPSA: 50.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.60
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
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]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?

The IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide (CID 9318483) is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide.

What is the SMILES notation for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?

The canonical SMILES for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)CCC2)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1.

What is the InChIKey of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?

The InChIKey is QVLLMKPSRGFHBL-KRWDZBQOSA-P. The full InChI is InChI=1S/C24H28N4OS/c1-17(24(29)25-20-10-9-18-5-4-6-19(18)15-20)28-13-11-27(12-14-28)16-23-26-21-7-2-3-8-22(21)30-23/h2-3,7-10,15,17H,4-6,11-14,16H2,1H3,(H,25,29)/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]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide has a molecular weight of 422.60 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 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]-N-(2,3-dihydro-1H-inden-5-yl)propanamide is sourced from PubChem (CID 9318483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).