2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide

C25H21FN6OS — CID 118463821

IUPAC2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide
SMILESCc1ncsc1-c1nc2cc(C(=O)NCCCc3ncc[nH]3)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C25H21FN6OS/c1-15-24(34-14-30-15)23-22(16-4-7-18(26)8-5-16)31-19-9-6-17(13-20(19)32-23)25(33)29-10-2-3-21-27-11-12-28-21/h4-9,11-14H,2-3,10H2,1H3,(H,27,28)(H,29,33)
InChIKeyQHYZDWJGOFFNBO-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.95
Rot. Bonds7

About 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide

2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide (PubChem CID 118463821) has the molecular formula C25H21FN6OS and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide
PubChem CID118463821
Molecular FormulaC25H21FN6OS
Molecular Weight472.55 g/mol
Exact Mass472.15
IUPAC Name2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide
SMILESCc1ncsc1-c1nc2cc(C(=O)NCCCc3ncc[nH]3)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C25H21FN6OS/c1-15-24(34-14-30-15)23-22(16-4-7-18(26)8-5-16)31-19-9-6-17(13-20(19)32-23)25(33)29-10-2-3-21-27-11-12-28-21/h4-9,11-14H,2-3,10H2,1H3,(H,27,28)(H,29,33)
InChIKeyQHYZDWJGOFFNBO-UHFFFAOYSA-N
XLogP4.95
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.95
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 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide (CID 118463821) is 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide is Cc1ncsc1-c1nc2cc(C(=O)NCCCc3ncc[nH]3)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide?
The InChIKey is QHYZDWJGOFFNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6OS/c1-15-24(34-14-30-15)23-22(16-4-7-18(26)8-5-16)31-19-9-6-17(13-20(19)32-23)25(33)29-10-2-3-21-27-11-12-28-21/h4-9,11-14H,2-3,10H2,1H3,(H,27,28)(H,29,33).
What are the key properties of 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide?
2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)quinoxaline-6-carboxamide is sourced from PubChem (CID 118463821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).