tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate

C18H24BrN3O2S — CID 178050983

IUPACtert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cn3cc(Br)sc3n1)C2
InChIInChI=1S/C18H24BrN3O2S/c1-17(2,3)24-16(23)21-6-4-18(5-7-21)8-12(9-18)13-10-22-11-14(19)25-15(22)20-13/h10-12H,4-9H2,1-3H3
InChIKeyYXAAVRKUESBMHH-UHFFFAOYSA-N
MW426.38 g/mol
LogP5.05
Rot. Bonds1

About tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 178050983) has the molecular formula C18H24BrN3O2S and a molecular weight of 426.38 g/mol. Its IUPAC name is tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID178050983
Molecular FormulaC18H24BrN3O2S
Molecular Weight426.38 g/mol
Exact Mass425.08
IUPAC Nametert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cn3cc(Br)sc3n1)C2
InChIInChI=1S/C18H24BrN3O2S/c1-17(2,3)24-16(23)21-6-4-18(5-7-21)8-12(9-18)13-10-22-11-14(19)25-15(22)20-13/h10-12H,4-9H2,1-3H3
InChIKeyYXAAVRKUESBMHH-UHFFFAOYSA-N
XLogP5.05
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(5-fluoro-6-methyl-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 156864585
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 4-[2-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 178050642
tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163218722
tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 170349970
tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882874
tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 71240153
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 2-(aminomethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 56962135
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 2-(5-tert-butyl-2-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 156864591
tert-butyl 2-cyclopropylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 167048064

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 178050983) is tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cn3cc(Br)sc3n1)C2.
What is the InChIKey of tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is YXAAVRKUESBMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2S/c1-17(2,3)24-16(23)21-6-4-18(5-7-21)8-12(9-18)13-10-22-11-14(19)25-15(22)20-13/h10-12H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 426.38 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 178050983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).