2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C25H32N4O2S2 — CID 59759268

About 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759268) has the molecular formula C25H32N4O2S2 and a molecular weight of 484.69 g/mol. Its IUPAC name is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• PubChem CID: 59759268
• Molecular Formula: C25H32N4O2S2
• Molecular Weight: 484.69 g/mol
• Exact Mass: 484.20
• IUPAC Name: 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• SMILES: CCCc1ccc(CN(CCc2csc(SC(C)(C)C(=O)O)n2)c2ncc(CC)cn2)cc1
• InChI: InChI=1S/C25H32N4O2S2/c1-5-7-19-8-10-20(11-9-19)16-29(23-26-14-18(6-2)15-27-23)13-12-21-17-32-24(28-21)33-25(3,4)22(30)31/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3,(H,30,31)
• InChIKey: SSYZTRJENMLSKM-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 79.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.69
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759268) is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CCCc1ccc(CN(CCc2csc(SC(C)(C)C(=O)O)n2)c2ncc(CC)cn2)cc1.

What is the InChIKey of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The InChIKey is SSYZTRJENMLSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S2/c1-5-7-19-8-10-20(11-9-19)16-29(23-26-14-18(6-2)15-27-23)13-12-21-17-32-24(28-21)33-25(3,4)22(30)31/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3,(H,30,31).

What are the key properties of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 484.69 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).