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

C23H25ClN4O2S2 — CID 44908628

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

N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 44908628) has the molecular formula C23H25ClN4O2S2 and a molecular weight of 489.07 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 44908628
• Molecular Formula: C23H25ClN4O2S2
• Molecular Weight: 489.07 g/mol
• Exact Mass: 488.11
• IUPAC Name: N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• SMILES: COc1ccc(SCC(=O)N(CCCn2ccnc2)c2nc3c(C)cccc3s2)cc1.Cl
• InChI: InChI=1S/C23H24N4O2S2.ClH/c1-17-5-3-6-20-22(17)25-23(31-20)27(13-4-12-26-14-11-24-16-26)21(28)15-30-19-9-7-18(29-2)8-10-19;/h3,5-11,14,16H,4,12-13,15H2,1-2H3;1H
• InChIKey: UZFVJUSRNHLOQK-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 60.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.07
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 44908628) is N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

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

The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is COc1ccc(SCC(=O)N(CCCn2ccnc2)c2nc3c(C)cccc3s2)cc1.Cl.

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

The InChIKey is UZFVJUSRNHLOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2.ClH/c1-17-5-3-6-20-22(17)25-23(31-20)27(13-4-12-26-14-11-24-16-26)21(28)15-30-19-9-7-18(29-2)8-10-19;/h3,5-11,14,16H,4,12-13,15H2,1-2H3;1H.

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

N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 489.07 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44908628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).