2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C25H32F3N3O4S2 — CID 163479849

About 2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 163479849) has the molecular formula C25H32F3N3O4S2 and a molecular weight of 559.68 g/mol. Its IUPAC name is 2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
• PubChem CID: 163479849
• Molecular Formula: C25H32F3N3O4S2
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
• SMILES: C/C=C(\Nc1ncc(SCC(=O)O)s1)N(CCCOc1ccc(OC(F)(F)F)cc1)C1CCC(C)CC1
• InChI: InChI=1S/C25H32F3N3O4S2/c1-3-21(30-24-29-15-23(37-24)36-16-22(32)33)31(18-7-5-17(2)6-8-18)13-4-14-34-19-9-11-20(12-10-19)35-25(26,27)28/h3,9-12,15,17-18H,4-8,13-14,16H2,1-2H3,(H,29,30)(H,32,33)/b21-3+
• InChIKey: CDPOVOKJFDJDLN-WSVFEZOKSA-N
• XLogP: 6.84
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 163479849) is 2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is C/C=C(\Nc1ncc(SCC(=O)O)s1)N(CCCOc1ccc(OC(F)(F)F)cc1)C1CCC(C)CC1.

What is the InChIKey of 2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The InChIKey is CDPOVOKJFDJDLN-WSVFEZOKSA-N. The full InChI is InChI=1S/C25H32F3N3O4S2/c1-3-21(30-24-29-15-23(37-24)36-16-22(32)33)31(18-7-5-17(2)6-8-18)13-4-14-34-19-9-11-20(12-10-19)35-25(26,27)28/h3,9-12,15,17-18H,4-8,13-14,16H2,1-2H3,(H,29,30)(H,32,33)/b21-3+.

What are the key properties of 2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 559.68 g/mol, XLogP of 6.84, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 163479849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).