tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate

C15H22BrN3O3S — CID 140882424

IUPACtert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNC(=O)c2ncc(Br)s2)C1
InChIInChI=1S/C15H22BrN3O3S/c1-15(2,3)22-14(21)19-6-4-5-10(9-19)7-17-12(20)13-18-8-11(16)23-13/h8,10H,4-7,9H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyMYFXIQUXMKJIMX-JTQLQIEISA-N
MW404.33 g/mol
LogP3.28
Rot. Bonds3

About tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 140882424) has the molecular formula C15H22BrN3O3S and a molecular weight of 404.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
PubChem CID140882424
Molecular FormulaC15H22BrN3O3S
Molecular Weight404.33 g/mol
Exact Mass403.06
IUPAC Nametert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNC(=O)c2ncc(Br)s2)C1
InChIInChI=1S/C15H22BrN3O3S/c1-15(2,3)22-14(21)19-6-4-5-10(9-19)7-17-12(20)13-18-8-11(16)23-13/h8,10H,4-7,9H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyMYFXIQUXMKJIMX-JTQLQIEISA-N
XLogP3.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 107246560
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CID 86329315
tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
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CID 78047404
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tert-butyl (3R)-3-[[[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 155957953
tert-butyl 3-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]piperidine-1-carboxylate
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tert-butyl 3-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759143
tert-butyl 3-[(5-bromopyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
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tert-butyl 3-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
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tert-butyl 3-[(2-methylbutanoylamino)methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 140882424) is tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CNC(=O)c2ncc(Br)s2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is MYFXIQUXMKJIMX-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22BrN3O3S/c1-15(2,3)22-14(21)19-6-4-5-10(9-19)7-17-12(20)13-18-8-11(16)23-13/h8,10H,4-7,9H2,1-3H3,(H,17,20)/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 404.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 140882424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).