2-[[4-[2-[heptyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C21H29F3N4O2S2 — CID 59758997

About 2-[[4-[2-[heptyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[heptyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59758997) has the molecular formula C21H29F3N4O2S2 and a molecular weight of 490.62 g/mol. Its IUPAC name is 2-[[4-[2-[heptyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[heptyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• PubChem CID: 59758997
• Molecular Formula: C21H29F3N4O2S2
• Molecular Weight: 490.62 g/mol
• Exact Mass: 490.17
• IUPAC Name: 2-[[4-[2-[heptyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• SMILES: CCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1nccc(C(F)(F)F)n1
• InChI: InChI=1S/C21H29F3N4O2S2/c1-4-5-6-7-8-12-28(18-25-11-9-16(27-18)21(22,23)24)13-10-15-14-31-19(26-15)32-20(2,3)17(29)30/h9,11,14H,4-8,10,12-13H2,1-3H3,(H,29,30)
• InChIKey: UMLYEEQJCMZXBE-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 79.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.62
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[heptyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[4-[2-[heptyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59758997) is 2-[[4-[2-[heptyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[4-[2-[heptyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[[4-[2-[heptyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1nccc(C(F)(F)F)n1.

What is the InChIKey of 2-[[4-[2-[heptyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The InChIKey is UMLYEEQJCMZXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O2S2/c1-4-5-6-7-8-12-28(18-25-11-9-16(27-18)21(22,23)24)13-10-15-14-31-19(26-15)32-20(2,3)17(29)30/h9,11,14H,4-8,10,12-13H2,1-3H3,(H,29,30).

What are the key properties of 2-[[4-[2-[heptyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

2-[[4-[2-[heptyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 490.62 g/mol, XLogP of 5.93, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[heptyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59758997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).