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

C12H14N4O3S — CID 106697343

IUPACmethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCc2cnn(C)c2)sc1C(C)=O
InChIInChI=1S/C12H14N4O3S/c1-7(17)10-9(11(18)19-3)15-12(20-10)13-4-8-5-14-16(2)6-8/h5-6H,4H2,1-3H3,(H,13,15)
InChIKeyXNQIFNDETDKHMB-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.48
Rot. Bonds5

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

methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 106697343) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
PubChem CID106697343
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Namemethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCc2cnn(C)c2)sc1C(C)=O
InChIInChI=1S/C12H14N4O3S/c1-7(17)10-9(11(18)19-3)15-12(20-10)13-4-8-5-14-16(2)6-8/h5-6H,4H2,1-3H3,(H,13,15)
InChIKeyXNQIFNDETDKHMB-UHFFFAOYSA-N
XLogP1.48
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 107377556
methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696849
5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 106697908
methyl 4-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 80686232
methyl 6-[(1-methylpyrazol-4-yl)methylamino]pyrazine-2-carboxylate
CID 66457699
methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696757
methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 106697919
methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate
CID 106697022
5-acetyl-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
CID 106697376
methyl 5-methyl-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 113306967
methyl 3-amino-4-cyclopropyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
CID 103507781
methyl 4-methyl-6-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-2-carboxylate
CID 66287055

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate (CID 106697343) is methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCc2cnn(C)c2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is XNQIFNDETDKHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7(17)10-9(11(18)19-3)15-12(20-10)13-4-8-5-14-16(2)6-8/h5-6H,4H2,1-3H3,(H,13,15).
What are the key properties of methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 294.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106697343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).