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

C23H24ClFN4OS2 — CID 44908611

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

3-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride (PubChem CID 44908611) has the molecular formula C23H24ClFN4OS2 and a molecular weight of 491.06 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
• PubChem CID: 44908611
• Molecular Formula: C23H24ClFN4OS2
• Molecular Weight: 491.06 g/mol
• Exact Mass: 490.11
• IUPAC Name: 3-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
• SMILES: Cc1cccc2sc(N(CCCn3ccnc3)C(=O)CCSc3ccc(F)cc3)nc12.Cl
• InChI: InChI=1S/C23H23FN4OS2.ClH/c1-17-4-2-5-20-22(17)26-23(31-20)28(13-3-12-27-14-11-25-16-27)21(29)10-15-30-19-8-6-18(24)7-9-19;/h2,4-9,11,14,16H,3,10,12-13,15H2,1H3;1H
• InChIKey: JNEFPUALDXMFEM-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.06
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride (CID 44908611) is 3-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride.

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

The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride is Cc1cccc2sc(N(CCCn3ccnc3)C(=O)CCSc3ccc(F)cc3)nc12.Cl.

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

The InChIKey is JNEFPUALDXMFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS2.ClH/c1-17-4-2-5-20-22(17)26-23(31-20)28(13-3-12-27-14-11-25-16-27)21(29)10-15-30-19-8-6-18(24)7-9-19;/h2,4-9,11,14,16H,3,10,12-13,15H2,1H3;1H.

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

3-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride has a molecular weight of 491.06 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 44908611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).