tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate

C14H22BrN3O2S — CID 171094212

IUPACtert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate
SMILESCc1nc(CN2CCN(C(=O)OC(C)(C)C)CC2)sc1Br
InChIInChI=1S/C14H22BrN3O2S/c1-10-12(15)21-11(16-10)9-17-5-7-18(8-6-17)13(19)20-14(2,3)4/h5-9H2,1-4H3
InChIKeyAYHXUANSCUQNMD-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 171094212) has the molecular formula C14H22BrN3O2S and a molecular weight of 376.32 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate
PubChem CID171094212
Molecular FormulaC14H22BrN3O2S
Molecular Weight376.32 g/mol
Exact Mass375.06
IUPAC Nametert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate
SMILESCc1nc(CN2CCN(C(=O)OC(C)(C)C)CC2)sc1Br
InChIInChI=1S/C14H22BrN3O2S/c1-10-12(15)21-11(16-10)9-17-5-7-18(8-6-17)13(19)20-14(2,3)4/h5-9H2,1-4H3
InChIKeyAYHXUANSCUQNMD-UHFFFAOYSA-N
XLogP3.27
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate
CID 114518367
tert-butyl 4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 66509374
tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
CID 171701266
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 178131740
tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 112721914
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
tert-butyl 4-(methylsulfanylmethyl)piperazine-1-carboxylate
CID 68549391
tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 34197926
tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111817389
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(2H-tetrazol-5-ylmethyl)piperazine-1-carboxylate
CID 67972343
diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
CID 67475269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate (CID 171094212) is tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate is Cc1nc(CN2CCN(C(=O)OC(C)(C)C)CC2)sc1Br.
What is the InChIKey of tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is AYHXUANSCUQNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2S/c1-10-12(15)21-11(16-10)9-17-5-7-18(8-6-17)13(19)20-14(2,3)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 376.32 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171094212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).