(4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

C26H29F2N3O5S — CID 168720271

About (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

(4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 168720271) has the molecular formula C26H29F2N3O5S and a molecular weight of 533.60 g/mol. Its IUPAC name is (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 168720271
• Molecular Formula: C26H29F2N3O5S
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.18
• IUPAC Name: (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=C(COC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C)CC(F)(F)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H29F2N3O5S/c1-16(2)14-35-21-6-5-19(11-20(21)13-29)23-30-18(4)22(37-23)24(32)36-15-17(3)12-26(27,28)25(33)31-7-9-34-10-8-31/h5-6,11,16H,3,7-10,12,14-15H2,1-2,4H3
• InChIKey: DLJCFWMLVRLGEL-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 101.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 168720271) is (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is C=C(COC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C)CC(F)(F)C(=O)N1CCOCC1.

What is the InChIKey of (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is DLJCFWMLVRLGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O5S/c1-16(2)14-35-21-6-5-19(11-20(21)13-29)23-30-18(4)22(37-23)24(32)36-15-17(3)12-26(27,28)25(33)31-7-9-34-10-8-31/h5-6,11,16H,3,7-10,12,14-15H2,1-2,4H3.

What are the key properties of (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?

(4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 533.60 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168720271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).