ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate

C23H24N6O5S — CID 55414773

IUPACethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)nc1-c1ccccc1
InChIInChI=1S/C23H24N6O5S/c1-4-34-21(32)18-16(14-9-6-5-7-10-14)26-22(35-18)25-15(30)11-8-12-29-13-24-19-17(29)20(31)28(3)23(33)27(19)2/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H,25,26,30)
InChIKeyFNJXSXJULTVKMW-UHFFFAOYSA-N
MW496.55 g/mol
LogP2.15
Rot. Bonds8

About ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 55414773) has the molecular formula C23H24N6O5S and a molecular weight of 496.55 g/mol. Its IUPAC name is ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID55414773
Molecular FormulaC23H24N6O5S
Molecular Weight496.55 g/mol
Exact Mass496.15
IUPAC Nameethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)nc1-c1ccccc1
InChIInChI=1S/C23H24N6O5S/c1-4-34-21(32)18-16(14-9-6-5-7-10-14)26-22(35-18)25-15(30)11-8-12-29-13-24-19-17(29)20(31)28(3)23(33)27(19)2/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H,25,26,30)
InChIKeyFNJXSXJULTVKMW-UHFFFAOYSA-N
XLogP2.15
TPSA130.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
ethyl 2-[[2-(methylamino)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 120703572
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
ethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55583528
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
CID 9399029
ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 4825942
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 8762905
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727
ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566781
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566775

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 55414773) is ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is FNJXSXJULTVKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5S/c1-4-34-21(32)18-16(14-9-6-5-7-10-14)26-22(35-18)25-15(30)11-8-12-29-13-24-19-17(29)20(31)28(3)23(33)27(19)2/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H,25,26,30).
What are the key properties of ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 496.55 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55414773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).