N-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide

C25H25FN4O2S — CID 123567826

IUPACN-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide
SMILES[H]/N=C(\C)C/C=N/c1ccc(NC(=O)Cc2ccc(SNC)cc2)cc1Oc1cccc(F)c1
InChIInChI=1S/C25H25FN4O2S/c1-17(27)12-13-29-23-11-8-20(16-24(23)32-21-5-3-4-19(26)15-21)30-25(31)14-18-6-9-22(10-7-18)33-28-2/h3-11,13,15-16,27-28H,12,14H2,1-2H3,(H,30,31)/b27-17+,29-13+
InChIKeyYEQLYKQKOKCVFR-OILVQLJCSA-N
MW464.57 g/mol
LogP6.16
Rot. Bonds10

About N-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide

N-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide (PubChem CID 123567826) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide
PubChem CID123567826
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC NameN-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide
SMILES[H]/N=C(\C)C/C=N/c1ccc(NC(=O)Cc2ccc(SNC)cc2)cc1Oc1cccc(F)c1
InChIInChI=1S/C25H25FN4O2S/c1-17(27)12-13-29-23-11-8-20(16-24(23)32-21-5-3-4-19(26)15-21)30-25(31)14-18-6-9-22(10-7-18)33-28-2/h3-11,13,15-16,27-28H,12,14H2,1-2H3,(H,30,31)/b27-17+,29-13+
InChIKeyYEQLYKQKOKCVFR-OILVQLJCSA-N
XLogP6.16
TPSA86.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline
CID 123560490
N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-(4-methylsulfanylphenyl)acetamide
CID 123822037
N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 123702204
2-(4-ethylsulfanylphenyl)-N-[4-(3-fluorophenyl)-3-phenoxyphenyl]acetamide
CID 123858744
2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
CID 123900194
2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]acetamide
CID 72548784
N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123750729
N-(3-fluorophenyl)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]acetamide
CID 46045424
2-(4-ethoxyphenyl)-N-(3-fluorophenyl)acetamide
CID 26579486
N-[4-(3-fluorophenyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
CID 72543770
N-[3-(3,4-difluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
CID 72544314
N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
CID 72544539

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide?
The IUPAC name of N-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide (CID 123567826) is N-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide?
The canonical SMILES for N-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide is [H]/N=C(\C)C/C=N/c1ccc(NC(=O)Cc2ccc(SNC)cc2)cc1Oc1cccc(F)c1.
What is the InChIKey of N-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide?
The InChIKey is YEQLYKQKOKCVFR-OILVQLJCSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-17(27)12-13-29-23-11-8-20(16-24(23)32-21-5-3-4-19(26)15-21)30-25(31)14-18-6-9-22(10-7-18)33-28-2/h3-11,13,15-16,27-28H,12,14H2,1-2H3,(H,30,31)/b27-17+,29-13+.
What are the key properties of N-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide?
N-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide has a molecular weight of 464.57 g/mol, XLogP of 6.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)phenyl]-2-[4-(methylaminosulfanyl)phenyl]acetamide is sourced from PubChem (CID 123567826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).