2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid

C25H26N2O4S2 — CID 20604902

About 2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid

2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid (PubChem CID 20604902) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid
• PubChem CID: 20604902
• Molecular Formula: C25H26N2O4S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.13
• IUPAC Name: 2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid
• SMILES: Cc1nc(CCOc2cccc(CN(CC(=O)O)Cc3ccc(-c4cccs4)s3)c2)c(C)o1
• InChI: InChI=1S/C25H26N2O4S2/c1-17-22(26-18(2)31-17)10-11-30-20-6-3-5-19(13-20)14-27(16-25(28)29)15-21-8-9-24(33-21)23-7-4-12-32-23/h3-9,12-13H,10-11,14-16H2,1-2H3,(H,28,29)
• InChIKey: YFCWTPYWJGJJBU-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid?

The IUPAC name of 2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid (CID 20604902) is 2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid is Cc1nc(CCOc2cccc(CN(CC(=O)O)Cc3ccc(-c4cccs4)s3)c2)c(C)o1.

What is the InChIKey of 2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid?

The InChIKey is YFCWTPYWJGJJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-17-22(26-18(2)31-17)10-11-30-20-6-3-5-19(13-20)14-27(16-25(28)29)15-21-8-9-24(33-21)23-7-4-12-32-23/h3-9,12-13H,10-11,14-16H2,1-2H3,(H,28,29).

What are the key properties of 2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid?

2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid has a molecular weight of 482.63 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 20604902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).