N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide

C21H22N4O2S — CID 86207036

About N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide (PubChem CID 86207036) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• PubChem CID: 86207036
• Molecular Formula: C21H22N4O2S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.15
• IUPAC Name: N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• SMILES: CSCCC(NC(=O)CC1NC(=O)c2ccccc21)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C21H22N4O2S/c1-28-11-10-17(20-23-15-8-4-5-9-16(15)24-20)22-19(26)12-18-13-6-2-3-7-14(13)21(27)25-18/h2-9,17-18H,10-12H2,1H3,(H,22,26)(H,23,24)(H,25,27)
• InChIKey: SVLUPRUZOMGFAP-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide?

The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide (CID 86207036) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide.

What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide?

The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide is CSCCC(NC(=O)CC1NC(=O)c2ccccc21)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide?

The InChIKey is SVLUPRUZOMGFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-28-11-10-17(20-23-15-8-4-5-9-16(15)24-20)22-19(26)12-18-13-6-2-3-7-14(13)21(27)25-18/h2-9,17-18H,10-12H2,1H3,(H,22,26)(H,23,24)(H,25,27).

What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide?

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide has a molecular weight of 394.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide is sourced from PubChem (CID 86207036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).