[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

C17H20N6O3S — CID 55996000

IUPAC[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)C(C)OC(=O)c1csc(-c2cnn(C)c2)n1
InChIInChI=1S/C17H20N6O3S/c1-9-14(10(2)23(5)21-9)20-15(24)11(3)26-17(25)13-8-27-16(19-13)12-6-18-22(4)7-12/h6-8,11H,1-5H3,(H,20,24)
InChIKeyAWDDYACUVWKMHO-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.08
Rot. Bonds5

About [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 55996000) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID55996000
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)C(C)OC(=O)c1csc(-c2cnn(C)c2)n1
InChIInChI=1S/C17H20N6O3S/c1-9-14(10(2)23(5)21-9)20-15(24)11(3)26-17(25)13-8-27-16(19-13)12-6-18-22(4)7-12/h6-8,11H,1-5H3,(H,20,24)
InChIKeyAWDDYACUVWKMHO-UHFFFAOYSA-N
XLogP2.08
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8945925
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55995616
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 8935296
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] pyridine-2-carboxylate
CID 8647263
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2,4,5-trimethoxybenzoate
CID 8650363
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate
CID 8648821
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] quinoline-2-carboxylate
CID 8647578
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-sulfamoylthiophene-3-carboxylate
CID 18206042
N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 94442508
[(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 94646184
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate
CID 55405158
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-difluorobenzoate
CID 8849083

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (CID 55996000) is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is Cc1nn(C)c(C)c1NC(=O)C(C)OC(=O)c1csc(-c2cnn(C)c2)n1.
What is the InChIKey of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is AWDDYACUVWKMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-9-14(10(2)23(5)21-9)20-15(24)11(3)26-17(25)13-8-27-16(19-13)12-6-18-22(4)7-12/h6-8,11H,1-5H3,(H,20,24).
What are the key properties of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55996000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).