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

C18H25N3O3S2 — CID 7247491

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

N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 7247491) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
• PubChem CID: 7247491
• Molecular Formula: C18H25N3O3S2
• Molecular Weight: 395.55 g/mol
• Exact Mass: 395.13
• IUPAC Name: N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
• SMILES: CC[C@@H](C)N(C(=O)CSc1nc2ccc(C)cc2[nH]1)[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H25N3O3S2/c1-4-13(3)21(14-7-8-26(23,24)11-14)17(22)10-25-18-19-15-6-5-12(2)9-16(15)20-18/h5-6,9,13-14H,4,7-8,10-11H2,1-3H3,(H,19,20)/t13-,14-/m1/s1
• InChIKey: LMZASPWMUMNZHA-ZIAGYGMSSA-N
• XLogP: 2.78
• TPSA: 83.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.55
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 7247491) is N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-methyl-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-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is CC[C@@H](C)N(C(=O)CSc1nc2ccc(C)cc2[nH]1)[C@@H]1CCS(=O)(=O)C1.

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

The InChIKey is LMZASPWMUMNZHA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-4-13(3)21(14-7-8-26(23,24)11-14)17(22)10-25-18-19-15-6-5-12(2)9-16(15)20-18/h5-6,9,13-14H,4,7-8,10-11H2,1-3H3,(H,19,20)/t13-,14-/m1/s1.

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

N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 395.55 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 7247491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).