2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate

C12H19N3O2S — CID 39160832

IUPAC2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCC[NH+]1CCN(Cc2nc(C)c(C(=O)[O-])s2)CC1
InChIInChI=1S/C12H19N3O2S/c1-3-14-4-6-15(7-5-14)8-10-13-9(2)11(18-10)12(16)17/h3-8H2,1-2H3,(H,16,17)
InChIKeyHUSKXWJPTCCMSC-UHFFFAOYSA-N
MW269.37 g/mol
LogP-1.46
Rot. Bonds4

About 2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate

2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 39160832) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID39160832
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCC[NH+]1CCN(Cc2nc(C)c(C(=O)[O-])s2)CC1
InChIInChI=1S/C12H19N3O2S/c1-3-14-4-6-15(7-5-14)8-10-13-9(2)11(18-10)12(16)17/h3-8H2,1-2H3,(H,16,17)
InChIKeyHUSKXWJPTCCMSC-UHFFFAOYSA-N
XLogP-1.46
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-methyl-2-(piperidin-1-ylmethyl)-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 110387320
1-[4-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
CID 110387071
1-[4-[4-methyl-2-(piperidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
CID 110387336
2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 39161212
2-[[ethyl(2-hydroxyethyl)azaniumyl]methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 39160862
[4-methyl-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 110387437
(4-methylpiperidin-1-yl)-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone
CID 110387059
N-(4-ethylphenyl)-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387139
4-methyl-N-(2-morpholin-4-ylethyl)-2-(morpholin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387446
ethyl 2-[[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 9423245
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39160777
4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboximidamide
CID 82427514

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 39160832) is 2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate is CC[NH+]1CCN(Cc2nc(C)c(C(=O)[O-])s2)CC1.
What is the InChIKey of 2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is HUSKXWJPTCCMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-3-14-4-6-15(7-5-14)8-10-13-9(2)11(18-10)12(16)17/h3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 269.37 g/mol, XLogP of -1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39160832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).