[4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate

C15H20Br2N2O2S — CID 174733711

IUPAC[4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2nc(C=C(Br)Br)cs2)CC1
InChIInChI=1S/C15H20Br2N2O2S/c1-15(2,3)14(20)21-19-6-4-10(5-7-19)13-18-11(9-22-13)8-12(16)17/h8-10H,4-7H2,1-3H3
InChIKeyWIJXHVGEPYCAMT-UHFFFAOYSA-N
MW452.21 g/mol
LogP4.91
Rot. Bonds3

About [4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174733711) has the molecular formula C15H20Br2N2O2S and a molecular weight of 452.21 g/mol. Its IUPAC name is [4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174733711
Molecular FormulaC15H20Br2N2O2S
Molecular Weight452.21 g/mol
Exact Mass449.96
IUPAC Name[4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2nc(C=C(Br)Br)cs2)CC1
InChIInChI=1S/C15H20Br2N2O2S/c1-15(2,3)14(20)21-19-6-4-10(5-7-19)13-18-11(9-22-13)8-12(16)17/h8-10H,4-7H2,1-3H3
InChIKeyWIJXHVGEPYCAMT-UHFFFAOYSA-N
XLogP4.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.21
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-[cyclohexyl(cyclopropyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174632482
[4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174667593
[4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174600622
2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile
CID 47497260
[4-(6-aminopyrazin-2-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174721981
[4-[6-(methylamino)-3-pyridinyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 175024040
4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 90157530
(4-formylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174553162
methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate
CID 142983150
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991
[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174933563
[4-[amino(formyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174503474

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174733711) is [4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(c2nc(C=C(Br)Br)cs2)CC1.
What is the InChIKey of [4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is WIJXHVGEPYCAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2N2O2S/c1-15(2,3)14(20)21-19-6-4-10(5-7-19)13-18-11(9-22-13)8-12(16)17/h8-10H,4-7H2,1-3H3.
What are the key properties of [4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 452.21 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,2-dibromoethenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174733711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).