4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C25H29ClN4O2S — CID 44909237

About 4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44909237) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44909237
• Molecular Formula: C25H29ClN4O2S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.17
• IUPAC Name: 4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: COc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccc(C(C)(C)C)cc3)sc2c1.Cl
• InChI: InChI=1S/C25H28N4O2S.ClH/c1-25(2,3)19-8-6-18(7-9-19)23(30)29(14-5-13-28-15-12-26-17-28)24-27-21-11-10-20(31-4)16-22(21)32-24;/h6-12,15-17H,5,13-14H2,1-4H3;1H
• InChIKey: NBLNCLZYMUUBMR-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44909237) is 4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is COc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccc(C(C)(C)C)cc3)sc2c1.Cl.

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

The InChIKey is NBLNCLZYMUUBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S.ClH/c1-25(2,3)19-8-6-18(7-9-19)23(30)29(14-5-13-28-15-12-26-17-28)24-27-21-11-10-20(31-4)16-22(21)32-24;/h6-12,15-17H,5,13-14H2,1-4H3;1H.

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

4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 485.05 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44909237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).