tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate

C17H31BrN2O3SSi — CID 11385425

IUPACtert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCO[Si](C)(C)C(C)(C)C)c1ncc(Br)s1
InChIInChI=1S/C17H31BrN2O3SSi/c1-16(2,3)23-15(21)20(14-19-12-13(18)24-14)10-9-11-22-25(7,8)17(4,5)6/h12H,9-11H2,1-8H3
InChIKeyKUBZPCCZHDZPHM-UHFFFAOYSA-N
MW451.50 g/mol
LogP6.06
Rot. Bonds6

About tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate

tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate (PubChem CID 11385425) has the molecular formula C17H31BrN2O3SSi and a molecular weight of 451.50 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
PubChem CID11385425
Molecular FormulaC17H31BrN2O3SSi
Molecular Weight451.50 g/mol
Exact Mass450.10
IUPAC Nametert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCO[Si](C)(C)C(C)(C)C)c1ncc(Br)s1
InChIInChI=1S/C17H31BrN2O3SSi/c1-16(2,3)23-15(21)20(14-19-12-13(18)24-14)10-9-11-22-25(7,8)17(4,5)6/h12H,9-11H2,1-8H3
InChIKeyKUBZPCCZHDZPHM-UHFFFAOYSA-N
XLogP6.06
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate (CID 11385425) is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate is CC(C)(C)OC(=O)N(CCCO[Si](C)(C)C(C)(C)C)c1ncc(Br)s1.
What is the InChIKey of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?
The InChIKey is KUBZPCCZHDZPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BrN2O3SSi/c1-16(2,3)23-15(21)20(14-19-12-13(18)24-14)10-9-11-22-25(7,8)17(4,5)6/h12H,9-11H2,1-8H3.
What are the key properties of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?
tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate has a molecular weight of 451.50 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate is sourced from PubChem (CID 11385425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).