2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide

C29H28N4OS2 — CID 3955945

About 2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide

2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 3955945) has the molecular formula C29H28N4OS2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 3955945
• Molecular Formula: C29H28N4OS2
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.17
• IUPAC Name: 2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: Cc1cc(C)c(-c2csc(NC(=O)CSc3nc4ccccc4n3CCc3ccccc3)n2)c(C)c1
• InChI: InChI=1S/C29H28N4OS2/c1-19-15-20(2)27(21(3)16-19)24-17-35-28(30-24)32-26(34)18-36-29-31-23-11-7-8-12-25(23)33(29)14-13-22-9-5-4-6-10-22/h4-12,15-17H,13-14,18H2,1-3H3,(H,30,32,34)
• InChIKey: OJERXVPGSIFOQL-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide (CID 3955945) is 2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide is Cc1cc(C)c(-c2csc(NC(=O)CSc3nc4ccccc4n3CCc3ccccc3)n2)c(C)c1.

What is the InChIKey of 2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide?

The InChIKey is OJERXVPGSIFOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4OS2/c1-19-15-20(2)27(21(3)16-19)24-17-35-28(30-24)32-26(34)18-36-29-31-23-11-7-8-12-25(23)33(29)14-13-22-9-5-4-6-10-22/h4-12,15-17H,13-14,18H2,1-3H3,(H,30,32,34).

What are the key properties of 2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide?

2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 512.70 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 3955945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).