[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate

C23H20N4O3S — CID 23888158

IUPAC[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate
SMILESCCC(OC(=O)c1cccc2nccnc12)C(=O)Nc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C23H20N4O3S/c1-3-19(30-22(29)16-5-4-6-17-20(16)25-12-11-24-17)21(28)27-23-26-18(13-31-23)15-9-7-14(2)8-10-15/h4-13,19H,3H2,1-2H3,(H,26,27,28)
InChIKeyXRPOICXBCUBKOU-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.64
Rot. Bonds6

About [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate

[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate (PubChem CID 23888158) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate.

Molecular Properties

Compound Name[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate
PubChem CID23888158
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate
SMILESCCC(OC(=O)c1cccc2nccnc12)C(=O)Nc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C23H20N4O3S/c1-3-19(30-22(29)16-5-4-6-17-20(16)25-12-11-24-17)21(28)27-23-26-18(13-31-23)15-9-7-14(2)8-10-15/h4-13,19H,3H2,1-2H3,(H,26,27,28)
InChIKeyXRPOICXBCUBKOU-UHFFFAOYSA-N
XLogP4.64
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23916198
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23803164
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate
CID 23888262
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944152
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] pyridine-4-carboxylate
CID 23999963
[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999967
[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23999949
2-ethyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 896069
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 3-aminobenzoate
CID 23944140
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23831957
[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-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23888045

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate?
The IUPAC name of [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate (CID 23888158) is [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate.
What is the SMILES notation for [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate?
The canonical SMILES for [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate is CCC(OC(=O)c1cccc2nccnc12)C(=O)Nc1nc(-c2ccc(C)cc2)cs1.
What is the InChIKey of [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate?
The InChIKey is XRPOICXBCUBKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-3-19(30-22(29)16-5-4-6-17-20(16)25-12-11-24-17)21(28)27-23-26-18(13-31-23)15-9-7-14(2)8-10-15/h4-13,19H,3H2,1-2H3,(H,26,27,28).
What are the key properties of [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate?
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate has a molecular weight of 432.51 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate is sourced from PubChem (CID 23888158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).