tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate

C11H17BrN2O2S — CID 142484370

IUPACtert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ncsc1Br
InChIInChI=1S/C11H17BrN2O2S/c1-11(2,3)16-10(15)13-6-4-5-8-9(12)17-7-14-8/h7H,4-6H2,1-3H3,(H,13,15)
InChIKeyPDNDKXHMURMAHJ-UHFFFAOYSA-N
MW321.24 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate

tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate (PubChem CID 142484370) has the molecular formula C11H17BrN2O2S and a molecular weight of 321.24 g/mol. Its IUPAC name is tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate
PubChem CID142484370
Molecular FormulaC11H17BrN2O2S
Molecular Weight321.24 g/mol
Exact Mass320.02
IUPAC Nametert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ncsc1Br
InChIInChI=1S/C11H17BrN2O2S/c1-11(2,3)16-10(15)13-6-4-5-8-9(12)17-7-14-8/h7H,4-6H2,1-3H3,(H,13,15)
InChIKeyPDNDKXHMURMAHJ-UHFFFAOYSA-N
XLogP3.36
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate (CID 142484370) is tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCc1ncsc1Br.
What is the InChIKey of tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate?
The InChIKey is PDNDKXHMURMAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S/c1-11(2,3)16-10(15)13-6-4-5-8-9(12)17-7-14-8/h7H,4-6H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate?
tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate has a molecular weight of 321.24 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate is sourced from PubChem (CID 142484370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).