2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide

C24H31N3O2S — CID 122714449

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 122714449) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
• PubChem CID: 122714449
• Molecular Formula: C24H31N3O2S
• Molecular Weight: 425.60 g/mol
• Exact Mass: 425.21
• IUPAC Name: 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
• SMILES: CCC(C)c1cccc(C)c1N(C(=O)CSc1nc2ccccc2[nH]1)C(C)COC
• InChI: InChI=1S/C24H31N3O2S/c1-6-16(2)19-11-9-10-17(3)23(19)27(18(4)14-29-5)22(28)15-30-24-25-20-12-7-8-13-21(20)26-24/h7-13,16,18H,6,14-15H2,1-5H3,(H,25,26)
• InChIKey: KVYSAROQHICKLR-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.60
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide?

The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide (CID 122714449) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide.

What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide?

The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide is CCC(C)c1cccc(C)c1N(C(=O)CSc1nc2ccccc2[nH]1)C(C)COC.

What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide?

The InChIKey is KVYSAROQHICKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-6-16(2)19-11-9-10-17(3)23(19)27(18(4)14-29-5)22(28)15-30-24-25-20-12-7-8-13-21(20)26-24/h7-13,16,18H,6,14-15H2,1-5H3,(H,25,26).

What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide?

2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 425.60 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 122714449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).