2-[[4-[4-[benzyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]methyl-[(4-chlorophenyl)methyl]amino]acetic acid

C27H26ClN3O2S — CID 58655824

About 2-[[4-[4-[benzyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]methyl-[(4-chlorophenyl)methyl]amino]acetic acid

2-[[4-[4-[benzyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]methyl-[(4-chlorophenyl)methyl]amino]acetic acid (PubChem CID 58655824) has the molecular formula C27H26ClN3O2S and a molecular weight of 492.04 g/mol. Its IUPAC name is 2-[[4-[4-[benzyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]methyl-[(4-chlorophenyl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[benzyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]methyl-[(4-chlorophenyl)methyl]amino]acetic acid
• PubChem CID: 58655824
• Molecular Formula: C27H26ClN3O2S
• Molecular Weight: 492.04 g/mol
• Exact Mass: 491.14
• IUPAC Name: 2-[[4-[4-[benzyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]methyl-[(4-chlorophenyl)methyl]amino]acetic acid
• SMILES: CN(Cc1ccccc1)c1ccc(-c2csc(CN(CC(=O)O)Cc3ccc(Cl)cc3)n2)cc1
• InChI: InChI=1S/C27H26ClN3O2S/c1-30(15-20-5-3-2-4-6-20)24-13-9-22(10-14-24)25-19-34-26(29-25)17-31(18-27(32)33)16-21-7-11-23(28)12-8-21/h2-14,19H,15-18H2,1H3,(H,32,33)
• InChIKey: WNTCALIVIOXLBI-UHFFFAOYSA-N
• XLogP: 6.19
• 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	492.04
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[4-[benzyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]methyl-[(4-chlorophenyl)methyl]amino]acetic acid (CID 58655824) is 2-[[4-[4-[benzyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]methyl-[(4-chlorophenyl)methyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[4-[benzyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]methyl-[(4-chlorophenyl)methyl]amino]acetic acid is CN(Cc1ccccc1)c1ccc(-c2csc(CN(CC(=O)O)Cc3ccc(Cl)cc3)n2)cc1.

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

The InChIKey is WNTCALIVIOXLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2S/c1-30(15-20-5-3-2-4-6-20)24-13-9-22(10-14-24)25-19-34-26(29-25)17-31(18-27(32)33)16-21-7-11-23(28)12-8-21/h2-14,19H,15-18H2,1H3,(H,32,33).

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

2-[[4-[4-[benzyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]methyl-[(4-chlorophenyl)methyl]amino]acetic acid has a molecular weight of 492.04 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[benzyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]methyl-[(4-chlorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 58655824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).