methyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate

C15H25N3O2S — CID 114358772

IUPACmethyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(C(C)N2CCNCC2)nc1C(C)(C)C
InChIInChI=1S/C15H25N3O2S/c1-10(18-8-6-16-7-9-18)13-17-12(15(2,3)4)11(21-13)14(19)20-5/h10,16H,6-9H2,1-5H3
InChIKeyAXPSZYYFJJLPII-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.19
Rot. Bonds3

About methyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate

methyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate (PubChem CID 114358772) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is methyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate
PubChem CID114358772
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Namemethyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(C(C)N2CCNCC2)nc1C(C)(C)C
InChIInChI=1S/C15H25N3O2S/c1-10(18-8-6-16-7-9-18)13-17-12(15(2,3)4)11(21-13)14(19)20-5/h10,16H,6-9H2,1-5H3
InChIKeyAXPSZYYFJJLPII-UHFFFAOYSA-N
XLogP2.19
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(1-piperazin-1-ylethyl)-4-propyl-1,3-thiazole-5-carboxylate
CID 114358781
4-cyclopropyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylic acid
CID 114358774
4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226722
2-(1-piperazin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 63342292
methyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride
CID 119338669
1-[4-methyl-2-(1-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]ethanone
CID 82117127
methyl 2-(1-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 79832555
methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate
CID 114358824
methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-piperazin-1-ylacetate
CID 107124353
methyl 4-tert-butyl-2-(morpholine-3-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride
CID 119810039
methyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate
CID 114358813
6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114352844

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate (CID 114358772) is methyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(C(C)N2CCNCC2)nc1C(C)(C)C.
What is the InChIKey of methyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is AXPSZYYFJJLPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-10(18-8-6-16-7-9-18)13-17-12(15(2,3)4)11(21-13)14(19)20-5/h10,16H,6-9H2,1-5H3.
What are the key properties of methyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate?
methyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 114358772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).