(E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide

C28H25FN2O2S — CID 42167527

IUPAC(E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1
InChIInChI=1S/C28H25FN2O2S/c29-25-8-6-22(7-9-25)14-17-33-26-4-1-3-24(19-26)21-31(20-23-12-15-30-16-13-23)28(32)11-10-27-5-2-18-34-27/h1-13,15-16,18-19H,14,17,20-21H2/b11-10+
InChIKeyWOIMNQWXGXYAIQ-ZHACJKMWSA-N
MW472.59 g/mol
LogP6.15
Rot. Bonds10

About (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 42167527) has the molecular formula C28H25FN2O2S and a molecular weight of 472.59 g/mol. Its IUPAC name is (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID42167527
Molecular FormulaC28H25FN2O2S
Molecular Weight472.59 g/mol
Exact Mass472.16
IUPAC Name(E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1
InChIInChI=1S/C28H25FN2O2S/c29-25-8-6-22(7-9-25)14-17-33-26-4-1-3-24(19-26)21-31(20-23-12-15-30-16-13-23)28(32)11-10-27-5-2-18-34-27/h1-13,15-16,18-19H,14,17,20-21H2/b11-10+
InChIKeyWOIMNQWXGXYAIQ-ZHACJKMWSA-N
XLogP6.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide (CID 42167527) is (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1.
What is the InChIKey of (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is WOIMNQWXGXYAIQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H25FN2O2S/c29-25-8-6-22(7-9-25)14-17-33-26-4-1-3-24(19-26)21-31(20-23-12-15-30-16-13-23)28(32)11-10-27-5-2-18-34-27/h1-13,15-16,18-19H,14,17,20-21H2/b11-10+.
What are the key properties of (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 472.59 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 42167527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).