(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

C39H39FN4O4S — CID 89123389

About (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 89123389) has the molecular formula C39H39FN4O4S and a molecular weight of 678.83 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 89123389
• Molecular Formula: C39H39FN4O4S
• Molecular Weight: 678.83 g/mol
• Exact Mass: 678.27
• IUPAC Name: (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(C)c1Oc1ccc(OCc2cscn2)cn1
• InChI: InChI=1S/C39H39FN4O4S/c1-28-21-32(22-29(2)39(28)48-37-13-12-36(23-41-37)47-25-34-26-49-27-42-34)7-14-38(45)44-18-16-43(17-19-44)24-31-5-3-30(4-6-31)15-20-46-35-10-8-33(40)9-11-35/h3-14,21-23,26-27H,15-20,24-25H2,1-2H3/b14-7+
• InChIKey: IMJGYOBOFSMYTG-VGOFMYFVSA-N
• XLogP: 7.64
• TPSA: 77.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.83
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 89123389) is (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(C)c1Oc1ccc(OCc2cscn2)cn1.

What is the InChIKey of (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is IMJGYOBOFSMYTG-VGOFMYFVSA-N. The full InChI is InChI=1S/C39H39FN4O4S/c1-28-21-32(22-29(2)39(28)48-37-13-12-36(23-41-37)47-25-34-26-49-27-42-34)7-14-38(45)44-18-16-43(17-19-44)24-31-5-3-30(4-6-31)15-20-46-35-10-8-33(40)9-11-35/h3-14,21-23,26-27H,15-20,24-25H2,1-2H3/b14-7+.

What are the key properties of (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 678.83 g/mol, XLogP of 7.64, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89123389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).