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

C13H18N2O3S — CID 106697758

IUPACmethyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CC(C)C(C)C2)sc1C(C)=O
InChIInChI=1S/C13H18N2O3S/c1-7-5-15(6-8(7)2)13-14-10(12(17)18-4)11(19-13)9(3)16/h7-8H,5-6H2,1-4H3
InChIKeyLKTUQJNJNGNNBH-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.22
Rot. Bonds3

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

methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate (PubChem CID 106697758) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
PubChem CID106697758
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Namemethyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CC(C)C(C)C2)sc1C(C)=O
InChIInChI=1S/C13H18N2O3S/c1-7-5-15(6-8(7)2)13-14-10(12(17)18-4)11(19-13)9(3)16/h7-8H,5-6H2,1-4H3
InChIKeyLKTUQJNJNGNNBH-UHFFFAOYSA-N
XLogP2.22
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate
CID 106698135
methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697647
methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate
CID 107460118
5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697125
methyl 5-acetyl-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-4-carboxylate
CID 106697412
methyl 5-acetyl-2-(2,3-dihydroindol-1-yl)-1,3-thiazole-4-carboxylate
CID 106696904
5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697602
5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697550
ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
CID 107377816
methyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate
CID 106697683

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate (CID 106697758) is methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CC(C)C(C)C2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is LKTUQJNJNGNNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-7-5-15(6-8(7)2)13-14-10(12(17)18-4)11(19-13)9(3)16/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 282.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106697758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).