methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate

C14H21N3O3S — CID 106697647

IUPACmethyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCN(C)C(C)(C)C2)sc1C(C)=O
InChIInChI=1S/C14H21N3O3S/c1-9(18)11-10(12(19)20-5)15-13(21-11)17-7-6-16(4)14(2,3)8-17/h6-8H2,1-5H3
InChIKeyZWWBCSSAVGPXMP-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.66
Rot. Bonds3

About methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate (PubChem CID 106697647) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
PubChem CID106697647
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Namemethyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCN(C)C(C)(C)C2)sc1C(C)=O
InChIInChI=1S/C14H21N3O3S/c1-9(18)11-10(12(19)20-5)15-13(21-11)17-7-6-16(4)14(2,3)8-17/h6-8H2,1-5H3
InChIKeyZWWBCSSAVGPXMP-UHFFFAOYSA-N
XLogP1.66
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 63615066
methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate
CID 106698135
methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate
CID 107460118
methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697758
ethyl 5-methyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526878
methyl 5-acetyl-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-4-carboxylate
CID 106697412
methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate
CID 106697820
methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate
CID 106697593
methyl 5-acetyl-2-(2,3-dihydroindol-1-yl)-1,3-thiazole-4-carboxylate
CID 106696904
ethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 107377958
1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052571
[4-(methoxymethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-yl]methanamine
CID 107510392

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate (CID 106697647) is methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCN(C)C(C)(C)C2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is ZWWBCSSAVGPXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9(18)11-10(12(19)20-5)15-13(21-11)17-7-6-16(4)14(2,3)8-17/h6-8H2,1-5H3.
What are the key properties of methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106697647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).