2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

C22H22ClFN4OS2 — CID 44908610

About 2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 44908610) has the molecular formula C22H22ClFN4OS2 and a molecular weight of 477.03 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 44908610
• Molecular Formula: C22H22ClFN4OS2
• Molecular Weight: 477.03 g/mol
• Exact Mass: 476.09
• IUPAC Name: 2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• SMILES: Cc1cccc2sc(N(CCCn3ccnc3)C(=O)CSc3ccc(F)cc3)nc12.Cl
• InChI: InChI=1S/C22H21FN4OS2.ClH/c1-16-4-2-5-19-21(16)25-22(30-19)27(12-3-11-26-13-10-24-15-26)20(28)14-29-18-8-6-17(23)7-9-18;/h2,4-10,13,15H,3,11-12,14H2,1H3;1H
• InChIKey: XHAABYIPLWUDDP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.03
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 44908610) is 2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is Cc1cccc2sc(N(CCCn3ccnc3)C(=O)CSc3ccc(F)cc3)nc12.Cl.

What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The InChIKey is XHAABYIPLWUDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS2.ClH/c1-16-4-2-5-19-21(16)25-22(30-19)27(12-3-11-26-13-10-24-15-26)20(28)14-29-18-8-6-17(23)7-9-18;/h2,4-10,13,15H,3,11-12,14H2,1H3;1H.

What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 477.03 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44908610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).