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

C14H20N2O3S — CID 107378405

IUPACethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CC(C)CC2C)sc1C(C)=O
InChIInChI=1S/C14H20N2O3S/c1-5-19-13(18)11-12(10(4)17)20-14(15-11)16-7-8(2)6-9(16)3/h8-9H,5-7H2,1-4H3
InChIKeyPNARMQLDOWCPNS-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.76
Rot. Bonds4

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

ethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate (PubChem CID 107378405) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
PubChem CID107378405
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Nameethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CC(C)CC2C)sc1C(C)=O
InChIInChI=1S/C14H20N2O3S/c1-5-19-13(18)11-12(10(4)17)20-14(15-11)16-7-8(2)6-9(16)3/h8-9H,5-7H2,1-4H3
InChIKeyPNARMQLDOWCPNS-UHFFFAOYSA-N
XLogP2.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
CID 107377816
ethyl 5-acetyl-2-(4-methylcyclohexyl)-1,3-thiazole-4-carboxylate
CID 107376074
ethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 107377958
ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate
CID 107380026
ethyl 5-acetyl-2-(piperidin-1-ylamino)-1,3-thiazole-4-carboxylate
CID 107378211
ethyl 5-acetyl-2-(2-aminopropyl)-1,3-thiazole-4-carboxylate
CID 107380163
methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697758
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-(4-ethylmorpholin-2-yl)-1,3-thiazole-4-carboxylate
CID 107376454
ethyl 5-acetyl-2-(methylaminomethyl)-1,3-thiazole-4-carboxylate
CID 107380120
ethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate
CID 102887589
5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697602

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate (CID 107378405) is ethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CC(C)CC2C)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is PNARMQLDOWCPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-5-19-13(18)11-12(10(4)17)20-14(15-11)16-7-8(2)6-9(16)3/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107378405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).