ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate

C13H19N3O4S — CID 106241485

IUPACethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCCCCC(N)=O)sc1C(C)=O
InChIInChI=1S/C13H19N3O4S/c1-3-20-12(19)10-11(8(2)17)21-13(16-10)15-7-5-4-6-9(14)18/h3-7H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyZAJXHMKNDRBYEQ-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.59
Rot. Bonds9

About ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 106241485) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID106241485
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Nameethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCCCCC(N)=O)sc1C(C)=O
InChIInChI=1S/C13H19N3O4S/c1-3-20-12(19)10-11(8(2)17)21-13(16-10)15-7-5-4-6-9(14)18/h3-7H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyZAJXHMKNDRBYEQ-UHFFFAOYSA-N
XLogP1.59
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate
CID 107377433
ethyl 5-acetyl-2-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylate
CID 107378177
ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 107378230
ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 107378363
ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378342
ethyl 5-acetyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106411446
ethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate
CID 107377667
5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pentanamide
CID 106238769
ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378001
ethyl 5-acetyl-2-(piperidin-1-ylamino)-1,3-thiazole-4-carboxylate
CID 107378211
diethyl 2-acetamido-1,3-thiazole-4,5-dicarboxylate
CID 20788327
ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 107377556

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate (CID 106241485) is ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NCCCCC(N)=O)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is ZAJXHMKNDRBYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-20-12(19)10-11(8(2)17)21-13(16-10)15-7-5-4-6-9(14)18/h3-7H2,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106241485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).