2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide

C21H31N3OS — CID 46687583

About 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide

2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide (PubChem CID 46687583) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide
• PubChem CID: 46687583
• Molecular Formula: C21H31N3OS
• Molecular Weight: 373.57 g/mol
• Exact Mass: 373.22
• IUPAC Name: 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide
• SMILES: Cc1nc(SC(C)C(=O)Nc2ccccc2C(C)C)n(CC(C)C)c1C
• InChI: InChI=1S/C21H31N3OS/c1-13(2)12-24-16(6)15(5)22-21(24)26-17(7)20(25)23-19-11-9-8-10-18(19)14(3)4/h8-11,13-14,17H,12H2,1-7H3,(H,23,25)
• InChIKey: AJFUBLCZXDPQBS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.57
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide?

The IUPAC name of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide (CID 46687583) is 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide.

What is the SMILES notation for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide?

The canonical SMILES for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide is Cc1nc(SC(C)C(=O)Nc2ccccc2C(C)C)n(CC(C)C)c1C.

What is the InChIKey of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide?

The InChIKey is AJFUBLCZXDPQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-13(2)12-24-16(6)15(5)22-21(24)26-17(7)20(25)23-19-11-9-8-10-18(19)14(3)4/h8-11,13-14,17H,12H2,1-7H3,(H,23,25).

What are the key properties of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide?

2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide has a molecular weight of 373.57 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 46687583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).