(5E)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one

C32H25F6N3O4S — CID 11592708

About (5E)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one

(5E)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 11592708) has the molecular formula C32H25F6N3O4S and a molecular weight of 661.62 g/mol. Its IUPAC name is (5E)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 11592708
• Molecular Formula: C32H25F6N3O4S
• Molecular Weight: 661.62 g/mol
• Exact Mass: 661.15
• IUPAC Name: (5E)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
• SMILES: COc1cc(/C=C2/SC(N3CCC(c4nc5ccccc5o4)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C32H25F6N3O4S/c1-43-26-14-18(6-9-25(26)44-17-20-7-8-21(31(33,34)35)16-22(20)32(36,37)38)15-27-28(42)40-30(46-27)41-12-10-19(11-13-41)29-39-23-4-2-3-5-24(23)45-29/h2-9,14-16,19H,10-13,17H2,1H3/b27-15+
• InChIKey: DRXKYNIKMIHXQM-JFLMPSFJSA-N
• XLogP: 8.30
• TPSA: 77.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.62
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5E)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one (CID 11592708) is (5E)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for (5E)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for (5E)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N3CCC(c4nc5ccccc5o4)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of (5E)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?

The InChIKey is DRXKYNIKMIHXQM-JFLMPSFJSA-N. The full InChI is InChI=1S/C32H25F6N3O4S/c1-43-26-14-18(6-9-25(26)44-17-20-7-8-21(31(33,34)35)16-22(20)32(36,37)38)15-27-28(42)40-30(46-27)41-12-10-19(11-13-41)29-39-23-4-2-3-5-24(23)45-29/h2-9,14-16,19H,10-13,17H2,1H3/b27-15+.

What are the key properties of (5E)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?

(5E)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 661.62 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 11592708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).