N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide

C21H23N3O3S2 — CID 25371869

About N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide (PubChem CID 25371869) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
• PubChem CID: 25371869
• Molecular Formula: C21H23N3O3S2
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.12
• IUPAC Name: N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
• SMILES: CSCC[C@@H](NC(=O)CSc1ccc2c(c1)OCCO2)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C21H23N3O3S2/c1-28-11-8-17(21-23-15-4-2-3-5-16(15)24-21)22-20(25)13-29-14-6-7-18-19(12-14)27-10-9-26-18/h2-7,12,17H,8-11,13H2,1H3,(H,22,25)(H,23,24)/t17-/m1/s1
• InChIKey: LRBSBRFNGNFLMR-QGZVFWFLSA-N
• XLogP: 4.04
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?

The IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide (CID 25371869) is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide.

What is the SMILES notation for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?

The canonical SMILES for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide is CSCC[C@@H](NC(=O)CSc1ccc2c(c1)OCCO2)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?

The InChIKey is LRBSBRFNGNFLMR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-28-11-8-17(21-23-15-4-2-3-5-16(15)24-21)22-20(25)13-29-14-6-7-18-19(12-14)27-10-9-26-18/h2-7,12,17H,8-11,13H2,1H3,(H,22,25)(H,23,24)/t17-/m1/s1.

What are the key properties of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide has a molecular weight of 429.57 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 25371869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).