ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate

C13H16N4O3S — CID 107377556

IUPACethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2cnn(C)c2)sc1C(C)=O
InChIInChI=1S/C13H16N4O3S/c1-4-20-12(19)10-11(8(2)18)21-13(16-10)14-5-9-6-15-17(3)7-9/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKeyVMOGAHQGDORCQC-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.87
Rot. Bonds6

About ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 107377556) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
PubChem CID107377556
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Nameethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2cnn(C)c2)sc1C(C)=O
InChIInChI=1S/C13H16N4O3S/c1-4-20-12(19)10-11(8(2)18)21-13(16-10)14-5-9-6-15-17(3)7-9/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKeyVMOGAHQGDORCQC-UHFFFAOYSA-N
XLogP1.87
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106697343
5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 106697908
ethyl 3-amino-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
CID 103507819
ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378342
ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378001
ethyl 5-acetyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106411446
ethyl 5-acetyl-2-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylate
CID 107378177
ethyl 5-acetyl-2-(2-imidazol-1-ylethylamino)-1,3-thiazole-4-carboxylate
CID 107377667
ethyl 5-acetyl-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate
CID 107377357
ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate
CID 106241485
methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696849
ethyl 5-acetyl-2-(piperidin-1-ylamino)-1,3-thiazole-4-carboxylate
CID 107378211

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate (CID 107377556) is ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NCc2cnn(C)c2)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is VMOGAHQGDORCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-4-20-12(19)10-11(8(2)18)21-13(16-10)14-5-9-6-15-17(3)7-9/h6-7H,4-5H2,1-3H3,(H,14,16).
What are the key properties of ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107377556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).