2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

C21H26N4OS2 — CID 56529662

About 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (PubChem CID 56529662) has the molecular formula C21H26N4OS2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
• PubChem CID: 56529662
• Molecular Formula: C21H26N4OS2
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.15
• IUPAC Name: 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
• SMILES: CCCCn1c(SCC(=O)NC(c2ccccc2)c2nccs2)nc(C)c1C
• InChI: InChI=1S/C21H26N4OS2/c1-4-5-12-25-16(3)15(2)23-21(25)28-14-18(26)24-19(20-22-11-13-27-20)17-9-7-6-8-10-17/h6-11,13,19H,4-5,12,14H2,1-3H3,(H,24,26)
• InChIKey: MYKGRISNQHKSMH-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?

The IUPAC name of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (CID 56529662) is 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?

The canonical SMILES for 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is CCCCn1c(SCC(=O)NC(c2ccccc2)c2nccs2)nc(C)c1C.

What is the InChIKey of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?

The InChIKey is MYKGRISNQHKSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS2/c1-4-5-12-25-16(3)15(2)23-21(25)28-14-18(26)24-19(20-22-11-13-27-20)17-9-7-6-8-10-17/h6-11,13,19H,4-5,12,14H2,1-3H3,(H,24,26).

What are the key properties of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?

2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide has a molecular weight of 414.60 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 56529662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).