(E)-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]prop-2-enenitrile

C27H25F3N4O4S — CID 16649075

About (E)-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]prop-2-enenitrile

(E)-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]prop-2-enenitrile (PubChem CID 16649075) has the molecular formula C27H25F3N4O4S and a molecular weight of 558.58 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]prop-2-enenitrile
• PubChem CID: 16649075
• Molecular Formula: C27H25F3N4O4S
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.15
• IUPAC Name: (E)-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]prop-2-enenitrile
• SMILES: COc1cc(/C=C(\C#N)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C27H25F3N4O4S/c1-36-24-14-19(5-6-23(24)38-17-25(35)34-7-9-37-10-8-34)12-21(15-31)33-26-32-16-22(39-26)13-18-3-2-4-20(11-18)27(28,29)30/h2-6,11-12,14,16H,7-10,13,17H2,1H3,(H,32,33)/b21-12+
• InChIKey: HFUFWIURXFIHKE-CIAFOILYSA-N
• XLogP: 4.98
• TPSA: 96.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]prop-2-enenitrile?

The IUPAC name of (E)-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]prop-2-enenitrile (CID 16649075) is (E)-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]prop-2-enenitrile?

The canonical SMILES for (E)-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]prop-2-enenitrile is COc1cc(/C=C(\C#N)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCC(=O)N1CCOCC1.

What is the InChIKey of (E)-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]prop-2-enenitrile?

The InChIKey is HFUFWIURXFIHKE-CIAFOILYSA-N. The full InChI is InChI=1S/C27H25F3N4O4S/c1-36-24-14-19(5-6-23(24)38-17-25(35)34-7-9-37-10-8-34)12-21(15-31)33-26-32-16-22(39-26)13-18-3-2-4-20(11-18)27(28,29)30/h2-6,11-12,14,16H,7-10,13,17H2,1H3,(H,32,33)/b21-12+.

What are the key properties of (E)-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]prop-2-enenitrile?

(E)-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]prop-2-enenitrile has a molecular weight of 558.58 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]prop-2-enenitrile is sourced from PubChem (CID 16649075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).