4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride

C29H29ClN4OS — CID 44909161

About 4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride

4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride (PubChem CID 44909161) has the molecular formula C29H29ClN4OS and a molecular weight of 517.10 g/mol. Its IUPAC name is 4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride
• PubChem CID: 44909161
• Molecular Formula: C29H29ClN4OS
• Molecular Weight: 517.10 g/mol
• Exact Mass: 516.18
• IUPAC Name: 4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride
• SMILES: CCc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccc(Cc4ccccc4)cc3)sc2c1.Cl
• InChI: InChI=1S/C29H28N4OS.ClH/c1-2-22-11-14-26-27(20-22)35-29(31-26)33(17-6-16-32-18-15-30-21-32)28(34)25-12-9-24(10-13-25)19-23-7-4-3-5-8-23;/h3-5,7-15,18,20-21H,2,6,16-17,19H2,1H3;1H
• InChIKey: RLOQJYYXCALNKI-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.10
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride?

The IUPAC name of 4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride (CID 44909161) is 4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride.

What is the SMILES notation for 4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride?

The canonical SMILES for 4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride is CCc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccc(Cc4ccccc4)cc3)sc2c1.Cl.

What is the InChIKey of 4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride?

The InChIKey is RLOQJYYXCALNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4OS.ClH/c1-2-22-11-14-26-27(20-22)35-29(31-26)33(17-6-16-32-18-15-30-21-32)28(34)25-12-9-24(10-13-25)19-23-7-4-3-5-8-23;/h3-5,7-15,18,20-21H,2,6,16-17,19H2,1H3;1H.

What are the key properties of 4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride?

4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride has a molecular weight of 517.10 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44909161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).