3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

C29H26N4OS2 — CID 23745934

About 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 23745934) has the molecular formula C29H26N4OS2 and a molecular weight of 510.69 g/mol. Its IUPAC name is 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 23745934
• Molecular Formula: C29H26N4OS2
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.15
• IUPAC Name: 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• SMILES: Cc1ccc(-c2nc(SCCC(=O)Nc3nc(-c4ccccc4)cs3)[nH]c2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C29H26N4OS2/c1-19-8-12-22(13-9-19)26-27(23-14-10-20(2)11-15-23)33-29(32-26)35-17-16-25(34)31-28-30-24(18-36-28)21-6-4-3-5-7-21/h3-15,18H,16-17H2,1-2H3,(H,32,33)(H,30,31,34)
• InChIKey: JRSKMKYBJMOMMS-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 23745934) is 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is Cc1ccc(-c2nc(SCCC(=O)Nc3nc(-c4ccccc4)cs3)[nH]c2-c2ccc(C)cc2)cc1.

What is the InChIKey of 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is JRSKMKYBJMOMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4OS2/c1-19-8-12-22(13-9-19)26-27(23-14-10-20(2)11-15-23)33-29(32-26)35-17-16-25(34)31-28-30-24(18-36-28)21-6-4-3-5-7-21/h3-15,18H,16-17H2,1-2H3,(H,32,33)(H,30,31,34).

What are the key properties of 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 510.69 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 23745934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).