3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid

C25H26ClN3O3S — CID 57399558

About 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid

3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid (PubChem CID 57399558) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid
• PubChem CID: 57399558
• Molecular Formula: C25H26ClN3O3S
• Molecular Weight: 484.02 g/mol
• Exact Mass: 483.14
• IUPAC Name: 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid
• SMILES: Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCCCN(c2cccc(C(=O)O)c2)C1
• InChI: InChI=1S/C25H26ClN3O3S/c1-16-22(33-24(28-16)18-8-10-20(26)11-9-18)23(30)27-14-17-5-2-3-12-29(15-17)21-7-4-6-19(13-21)25(31)32/h4,6-11,13,17H,2-3,5,12,14-15H2,1H3,(H,27,30)(H,31,32)
• InChIKey: PFSNFAACGIIXDJ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.02
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid?

The IUPAC name of 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid (CID 57399558) is 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid.

What is the SMILES notation for 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid?

The canonical SMILES for 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCCCN(c2cccc(C(=O)O)c2)C1.

What is the InChIKey of 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid?

The InChIKey is PFSNFAACGIIXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-16-22(33-24(28-16)18-8-10-20(26)11-9-18)23(30)27-14-17-5-2-3-12-29(15-17)21-7-4-6-19(13-21)25(31)32/h4,6-11,13,17H,2-3,5,12,14-15H2,1H3,(H,27,30)(H,31,32).

What are the key properties of 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid?

3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid has a molecular weight of 484.02 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid is sourced from PubChem (CID 57399558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).