tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate

C13H21BrN2O2S — CID 67008638

IUPACtert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate
SMILESCC(C)C(C)N(C(=O)OC(C)(C)C)c1ncc(Br)s1
InChIInChI=1S/C13H21BrN2O2S/c1-8(2)9(3)16(11-15-7-10(14)19-11)12(17)18-13(4,5)6/h7-9H,1-6H3
InChIKeyCUJPXQSPNRRCCI-UHFFFAOYSA-N
MW349.29 g/mol
LogP4.69
Rot. Bonds3

About tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate

tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate (PubChem CID 67008638) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate
PubChem CID67008638
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Nametert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate
SMILESCC(C)C(C)N(C(=O)OC(C)(C)C)c1ncc(Br)s1
InChIInChI=1S/C13H21BrN2O2S/c1-8(2)9(3)16(11-15-7-10(14)19-11)12(17)18-13(4,5)6/h7-9H,1-6H3
InChIKeyCUJPXQSPNRRCCI-UHFFFAOYSA-N
XLogP4.69
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate (CID 67008638) is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate is CC(C)C(C)N(C(=O)OC(C)(C)C)c1ncc(Br)s1.
What is the InChIKey of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate?
The InChIKey is CUJPXQSPNRRCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-8(2)9(3)16(11-15-7-10(14)19-11)12(17)18-13(4,5)6/h7-9H,1-6H3.
What are the key properties of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate?
tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate has a molecular weight of 349.29 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-(3-methylbutan-2-yl)carbamate is sourced from PubChem (CID 67008638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).