[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate

C30H21FN4O5S — CID 23972149

IUPAC[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C30H21FN4O5S/c1-2-23(28(36)35-30-34-22(16-41-30)17-7-10-19(31)11-8-17)40-29(37)18-9-12-20-21(15-18)33-27(25-6-4-14-39-25)26(32-20)24-5-3-13-38-24/h3-16,23H,2H2,1H3,(H,34,35,36)
InChIKeyVUOAAWRJVWJSBU-UHFFFAOYSA-N
MW568.59 g/mol
LogP6.99
Rot. Bonds8

About [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate

[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate (PubChem CID 23972149) has the molecular formula C30H21FN4O5S and a molecular weight of 568.59 g/mol. Its IUPAC name is [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
PubChem CID23972149
Molecular FormulaC30H21FN4O5S
Molecular Weight568.59 g/mol
Exact Mass568.12
IUPAC Name[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C30H21FN4O5S/c1-2-23(28(36)35-30-34-22(16-41-30)17-7-10-19(31)11-8-17)40-29(37)18-9-12-20-21(15-18)33-27(25-6-4-14-39-25)26(32-20)24-5-3-13-38-24/h3-16,23H,2H2,1H3,(H,34,35,36)
InChIKeyVUOAAWRJVWJSBU-UHFFFAOYSA-N
XLogP6.99
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 21232766
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944152
[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23916050
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 3-aminobenzoate
CID 23944140
[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23744947
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] pyridine-4-carboxylate
CID 23999963
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23999958
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23831957
[1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23888200
[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23999964
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831968
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23916198

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate?
The IUPAC name of [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate (CID 23972149) is [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate.
What is the SMILES notation for [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate?
The canonical SMILES for [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate is CCC(OC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate?
The InChIKey is VUOAAWRJVWJSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21FN4O5S/c1-2-23(28(36)35-30-34-22(16-41-30)17-7-10-19(31)11-8-17)40-29(37)18-9-12-20-21(15-18)33-27(25-6-4-14-39-25)26(32-20)24-5-3-13-38-24/h3-16,23H,2H2,1H3,(H,34,35,36).
What are the key properties of [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate?
[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate has a molecular weight of 568.59 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate is sourced from PubChem (CID 23972149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).