ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate

C14H21N3O3S — CID 107377816

IUPACethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCC(N(C)C)C2)sc1C(C)=O
InChIInChI=1S/C14H21N3O3S/c1-5-20-13(19)11-12(9(2)18)21-14(15-11)17-7-6-10(8-17)16(3)4/h10H,5-8H2,1-4H3
InChIKeyACHTUOAVEREPTG-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.66
Rot. Bonds5

About ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 107377816) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID107377816
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nameethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCC(N(C)C)C2)sc1C(C)=O
InChIInChI=1S/C14H21N3O3S/c1-5-20-13(19)11-12(9(2)18)21-14(15-11)17-7-6-10(8-17)16(3)4/h10H,5-8H2,1-4H3
InChIKeyACHTUOAVEREPTG-UHFFFAOYSA-N
XLogP1.66
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
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

ethyl 5-acetyl-2-(4-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 107377958
2-[3-(dimethylamino)pyrrolidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 63514095
ethyl 5-acetyl-2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 107378405
5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697125
2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 68766985
ethyl 5-acetyl-2-[cyclopentyl(ethyl)amino]-1,3-thiazole-4-carboxylate
CID 107377280
ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate
CID 107380026
ethyl 5-acetyl-2-(4-methylcyclohexyl)-1,3-thiazole-4-carboxylate
CID 107376074
5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697602
methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697758
5-acetyl-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697493
ethyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 60528785

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate (CID 107377816) is ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCC(N(C)C)C2)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is ACHTUOAVEREPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-5-20-13(19)11-12(9(2)18)21-14(15-11)17-7-6-10(8-17)16(3)4/h10H,5-8H2,1-4H3.
What are the key properties of ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107377816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).