3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C26H27N5O3S — CID 69010736

About 3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 69010736) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
• PubChem CID: 69010736
• Molecular Formula: C26H27N5O3S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.18
• IUPAC Name: 3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
• SMILES: Cc1cc(C)c(C(=O)NC(Cc2ccc(-c3csc(CNc4ncc[nH]4)n3)cc2)C(=O)O)c(C)c1
• InChI: InChI=1S/C26H27N5O3S/c1-15-10-16(2)23(17(3)11-15)24(32)31-20(25(33)34)12-18-4-6-19(7-5-18)21-14-35-22(30-21)13-29-26-27-8-9-28-26/h4-11,14,20H,12-13H2,1-3H3,(H,31,32)(H,33,34)(H2,27,28,29)
• InChIKey: LOZSZXVYTNHOKC-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?

The IUPAC name of 3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 69010736) is 3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?

The canonical SMILES for 3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1cc(C)c(C(=O)NC(Cc2ccc(-c3csc(CNc4ncc[nH]4)n3)cc2)C(=O)O)c(C)c1.

What is the InChIKey of 3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?

The InChIKey is LOZSZXVYTNHOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-15-10-16(2)23(17(3)11-15)24(32)31-20(25(33)34)12-18-4-6-19(7-5-18)21-14-35-22(30-21)13-29-26-27-8-9-28-26/h4-11,14,20H,12-13H2,1-3H3,(H,31,32)(H,33,34)(H2,27,28,29).

What are the key properties of 3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?

3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 489.60 g/mol, XLogP of 4.50, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 69010736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).