3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide

C26H22FN5O2S — CID 118463858

IUPAC3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(OCc3ccsc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C26H22FN5O2S/c27-20-6-3-18(4-7-20)24-26(34-15-17-9-13-35-16-17)32-21-8-5-19(14-22(21)31-24)25(33)30-10-1-2-23-28-11-12-29-23/h3-9,11-14,16H,1-2,10,15H2,(H,28,29)(H,30,33)
InChIKeyIKVGVHUTTNOXGS-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.16
Rot. Bonds9

About 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide

3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide (PubChem CID 118463858) has the molecular formula C26H22FN5O2S and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide
PubChem CID118463858
Molecular FormulaC26H22FN5O2S
Molecular Weight487.56 g/mol
Exact Mass487.15
IUPAC Name3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(OCc3ccsc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C26H22FN5O2S/c27-20-6-3-18(4-7-20)24-26(34-15-17-9-13-35-16-17)32-21-8-5-19(14-22(21)31-24)25(33)30-10-1-2-23-28-11-12-29-23/h3-9,11-14,16H,1-2,10,15H2,(H,28,29)(H,30,33)
InChIKeyIKVGVHUTTNOXGS-UHFFFAOYSA-N
XLogP5.16
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide (CID 118463858) is 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(OCc3ccsc3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide?
The InChIKey is IKVGVHUTTNOXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2S/c27-20-6-3-18(4-7-20)24-26(34-15-17-9-13-35-16-17)32-21-8-5-19(14-22(21)31-24)25(33)30-10-1-2-23-28-11-12-29-23/h3-9,11-14,16H,1-2,10,15H2,(H,28,29)(H,30,33).
What are the key properties of 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide?
3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(thiophen-3-ylmethoxy)quinoxaline-6-carboxamide is sourced from PubChem (CID 118463858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).