tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate

C16H22BrN5O2S — CID 155796581

IUPACtert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2nc3nc(Br)cnc3s2)CC1
InChIInChI=1S/C16H22BrN5O2S/c1-15(2,3)24-14(23)21-16(4)5-7-22(8-6-16)13-20-11-12(25-13)18-9-10(17)19-11/h9H,5-8H2,1-4H3,(H,21,23)
InChIKeyAESRKOMMQGBTPF-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate (PubChem CID 155796581) has the molecular formula C16H22BrN5O2S and a molecular weight of 428.36 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate
PubChem CID155796581
Molecular FormulaC16H22BrN5O2S
Molecular Weight428.36 g/mol
Exact Mass427.07
IUPAC Nametert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2nc3nc(Br)cnc3s2)CC1
InChIInChI=1S/C16H22BrN5O2S/c1-15(2,3)24-14(23)21-16(4)5-7-22(8-6-16)13-20-11-12(25-13)18-9-10(17)19-11/h9H,5-8H2,1-4H3,(H,21,23)
InChIKeyAESRKOMMQGBTPF-UHFFFAOYSA-N
XLogP3.73
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-(6-bromo-4-methyl-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate
CID 175043302
[2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
CID 142754886
tert-butyl N-[1-(5-deuteriopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate
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tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
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tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate
CID 142403906
tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate
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tert-butyl N-(1,4-dimethylpiperidin-4-yl)carbamate;ethane
CID 142326878
tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate
CID 135257079
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl N-(1-ethyl-4-methylpiperidin-4-yl)carbamate
CID 135177659
tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 135387910

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate (CID 155796581) is tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(c2nc3nc(Br)cnc3s2)CC1.
What is the InChIKey of tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate?
The InChIKey is AESRKOMMQGBTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5O2S/c1-15(2,3)24-14(23)21-16(4)5-7-22(8-6-16)13-20-11-12(25-13)18-9-10(17)19-11/h9H,5-8H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate has a molecular weight of 428.36 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 155796581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).