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

C25H20FN5OS — CID 118454023

IUPAC2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cccs3)nc2c1
InChIInChI=1S/C25H20FN5OS/c26-18-8-5-16(6-9-18)23-24(21-3-2-14-33-21)31-20-15-17(7-10-19(20)30-23)25(32)29-11-1-4-22-27-12-13-28-22/h2-3,5-10,12-15H,1,4,11H2,(H,27,28)(H,29,32)
InChIKeyHEVQZILCVZMNTC-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.25
Rot. Bonds7

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

2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide (PubChem CID 118454023) has the molecular formula C25H20FN5OS and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide
PubChem CID118454023
Molecular FormulaC25H20FN5OS
Molecular Weight457.53 g/mol
Exact Mass457.14
IUPAC Name2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cccs3)nc2c1
InChIInChI=1S/C25H20FN5OS/c26-18-8-5-16(6-9-18)23-24(21-3-2-14-33-21)31-20-15-17(7-10-19(20)30-23)25(32)29-11-1-4-22-27-12-13-28-22/h2-3,5-10,12-15H,1,4,11H2,(H,27,28)(H,29,32)
InChIKeyHEVQZILCVZMNTC-UHFFFAOYSA-N
XLogP5.25
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide (CID 118454023) is 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cccs3)nc2c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide?
The InChIKey is HEVQZILCVZMNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5OS/c26-18-8-5-16(6-9-18)23-24(21-3-2-14-33-21)31-20-15-17(7-10-19(20)30-23)25(32)29-11-1-4-22-27-12-13-28-22/h2-3,5-10,12-15H,1,4,11H2,(H,27,28)(H,29,32).
What are the key properties of 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide?
2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide is sourced from PubChem (CID 118454023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).