4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid

C28H29N3O2S — CID 23024070

About 4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid

4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid (PubChem CID 23024070) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid
• PubChem CID: 23024070
• Molecular Formula: C28H29N3O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.20
• IUPAC Name: 4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid
• SMILES: CN(CCCc1ccccc1)c1ccc(-c2csc(N(C)Cc3ccc(C(=O)O)cc3)n2)cc1
• InChI: InChI=1S/C28H29N3O2S/c1-30(18-6-9-21-7-4-3-5-8-21)25-16-14-23(15-17-25)26-20-34-28(29-26)31(2)19-22-10-12-24(13-11-22)27(32)33/h3-5,7-8,10-17,20H,6,9,18-19H2,1-2H3,(H,32,33)
• InChIKey: ZIMHXDFQQGKZRS-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid (CID 23024070) is 4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid is CN(CCCc1ccccc1)c1ccc(-c2csc(N(C)Cc3ccc(C(=O)O)cc3)n2)cc1.

What is the InChIKey of 4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid?

The InChIKey is ZIMHXDFQQGKZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-30(18-6-9-21-7-4-3-5-8-21)25-16-14-23(15-17-25)26-20-34-28(29-26)31(2)19-22-10-12-24(13-11-22)27(32)33/h3-5,7-8,10-17,20H,6,9,18-19H2,1-2H3,(H,32,33).

What are the key properties of 4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid?

4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid has a molecular weight of 471.63 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 23024070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).