tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate

C15H18BrN3O2S — CID 59580716

IUPACtert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1Br
InChIInChI=1S/C15H18BrN3O2S/c1-5-19(14(20)21-15(2,3)4)13-11(16)18-12(22-13)10-7-6-8-17-9-10/h6-9H,5H2,1-4H3
InChIKeyIDTRSBQBEAQCAM-UHFFFAOYSA-N
MW384.30 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate

tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate (PubChem CID 59580716) has the molecular formula C15H18BrN3O2S and a molecular weight of 384.30 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate
PubChem CID59580716
Molecular FormulaC15H18BrN3O2S
Molecular Weight384.30 g/mol
Exact Mass383.03
IUPAC Nametert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1Br
InChIInChI=1S/C15H18BrN3O2S/c1-5-19(14(20)21-15(2,3)4)13-11(16)18-12(22-13)10-7-6-8-17-9-10/h6-9H,5H2,1-4H3
InChIKeyIDTRSBQBEAQCAM-UHFFFAOYSA-N
XLogP4.73
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate?
The IUPAC name of tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate (CID 59580716) is tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1Br.
What is the InChIKey of tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate?
The InChIKey is IDTRSBQBEAQCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2S/c1-5-19(14(20)21-15(2,3)4)13-11(16)18-12(22-13)10-7-6-8-17-9-10/h6-9H,5H2,1-4H3.
What are the key properties of tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate?
tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate has a molecular weight of 384.30 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate is sourced from PubChem (CID 59580716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).