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

C13H17N3O4S — CID 107377958

IUPACethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCN(C)C(=O)C2)sc1C(C)=O
InChIInChI=1S/C13H17N3O4S/c1-4-20-12(19)10-11(8(2)17)21-13(14-10)16-6-5-15(3)9(18)7-16/h4-7H2,1-3H3
InChIKeyNHTDSDAAPBYKIY-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.80
Rot. Bonds4

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

ethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate (PubChem CID 107377958) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate
PubChem CID107377958
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Nameethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCN(C)C(=O)C2)sc1C(C)=O
InChIInChI=1S/C13H17N3O4S/c1-4-20-12(19)10-11(8(2)17)21-13(14-10)16-6-5-15(3)9(18)7-16/h4-7H2,1-3H3
InChIKeyNHTDSDAAPBYKIY-UHFFFAOYSA-N
XLogP0.80
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
CID 107377816
ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate
CID 102887594
ethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 107378405
ethyl 5-methyl-2-(4-propylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526449
ethyl 5-chloro-2-piperidin-1-yl-1,3-thiazole-4-carboxylate
CID 97035612
ethyl 5-acetyl-2-(piperidin-1-ylamino)-1,3-thiazole-4-carboxylate
CID 107378211
ethyl 5-methyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526878
methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697647
5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 158653673
ethyl 5-acetyl-2-(methylaminomethyl)-1,3-thiazole-4-carboxylate
CID 107380120
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 107226706
ethyl 5-acetyl-2-(4-methylcyclohexyl)-1,3-thiazole-4-carboxylate
CID 107376074

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate (CID 107377958) is ethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCN(C)C(=O)C2)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is NHTDSDAAPBYKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-4-20-12(19)10-11(8(2)17)21-13(14-10)16-6-5-15(3)9(18)7-16/h4-7H2,1-3H3.
What are the key properties of ethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107377958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).