N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

C19H27N3O4S2 — CID 7374673

About N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 7374673) has the molecular formula C19H27N3O4S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
• PubChem CID: 7374673
• Molecular Formula: C19H27N3O4S2
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.14
• IUPAC Name: N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
• SMILES: CCOc1ccc2nc(SCC(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H](C)CC)[nH]c2c1
• InChI: InChI=1S/C19H27N3O4S2/c1-4-13(3)22(14-8-9-28(24,25)12-14)18(23)11-27-19-20-16-7-6-15(26-5-2)10-17(16)21-19/h6-7,10,13-14H,4-5,8-9,11-12H2,1-3H3,(H,20,21)/t13-,14-/m1/s1
• InChIKey: VJLFAZMNCMYIAT-ZIAGYGMSSA-N
• XLogP: 2.87
• TPSA: 92.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 7374673) is N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is CCOc1ccc2nc(SCC(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H](C)CC)[nH]c2c1.

What is the InChIKey of N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The InChIKey is VJLFAZMNCMYIAT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H27N3O4S2/c1-4-13(3)22(14-8-9-28(24,25)12-14)18(23)11-27-19-20-16-7-6-15(26-5-2)10-17(16)21-19/h6-7,10,13-14H,4-5,8-9,11-12H2,1-3H3,(H,20,21)/t13-,14-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 425.58 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 7374673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).